苄草唑

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 毒理性
  • MSDS
  • 结构与计算化学
  • 表征图谱

苄草唑 基本信息

中文名称:
苄草唑 
中文别名:
苄草唑;
匹唑芬;
2-(4-(2,4-二氯苯甲酰基)-1,3-二甲基吡唑-5-基氧基)苯乙酮;
2-(4-(2,4-二氯苯甲酰基)-1,3-二甲基吡唑-5-基氧)乙酰苯 
英文名称:
Ethanone,2-[[4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy]-1-phenyl-
英文别名:
pyrazoxyfen;
2-[[4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy]-1-phenylethanone;
Pyrazoxyfen [ISO:BSI];
4-(2,4-dichloro-benzoyl)-1,3-dimethyl-5-(phenyl--carbonylmethoxy)-pyrazole;
2-[4-(2,4-dichlorobenzoyl)-2,5-dimethylpyrazol-3-yl]oxy-1-phenylethanone;
1,3-dimethyl-4-(2,4-dichlorobenzoyl)-5-phenacyloxypyrazole;
2-((4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl)oxy)-1-phenylethanone;
2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yloxy]acetophenone;
Paicer;
Ethanone,2-((4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl)oxy)-1-phenyl;
1,3-dimethyl-4-(2,4-dichlorobenzoyl)-5-(benzoylmethoxy)-pyrazole;
SL 49;
2-{[4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-phenylethan-1-one;
2-(4-(2,4-Dichlorobenzoyl)-1,3-dimethylpyrazol-5-yloxy)acetophenone 
CAS No.:
71561-11-0
分 子 式:
C20H16Cl2N2O3
分 子 量:
403.26
精确分子量:
402.05400
PSA:
61.19000
InChI:
The Key: FKERUJTUOYLBKB-UHFFFAOYSA-N
风险术语:
22-50
分子结构式:
SDS:
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苄草唑 制备方法及用途

制备方法

1,3-二甲基-5-吡唑啉酮与碳酸钾在二氧六环中回流1h,然后与2,4-二氯苯甲酰氯回流反应2h,生成物再与α-溴代苯乙酮回流反应40min,得到92%苄草唑,或者上述生成物与乙腈、α-氯代苯乙酮、碳酸钾和碘化钾回流反应1h,也可制得苄草唑。

合成制备方法

13-二甲基-5-吡唑啉酮与碳酸钾在二氧六环中回流1h,然后与24-二氯苯甲酰氯回流反应2h,生成物再与α-溴代苯乙酮回流反应40min,得到92%苄草唑,或者上述生成物与乙腈、α-氯代苯乙酮、碳酸钾和碘化钾回流反应1h,也可制得苄草唑。

用途简介

本品属吡唑类除革剂,是叶绿素合成抑制剂。为广谱稻田除草剂,水稻移栽后1~7d杂草萌芽前或杂草萌芽后施用3kg(a.i.)/ha.可防除一年生和多年生杂草。用于旱田除草效果不好。可用于直播稻田,但是温度高于35℃,会发生暂时性作物药害.不得在稗草长到4~5叶期后施药,而本品的杀草谱随处理时间而异,在灌溉条件下,处理后3~5周,对稗草和慈菇属有着持久的抑制作用,其活性取决千处理时的温度,当低于15℃,活性下降,尤其对萤蔺,低温下防效更差。

用途

本品属吡唑类除革剂,是叶绿素合成抑制剂。为广谱稻田除草剂,水稻移栽后17d杂草萌芽前或杂草萌芽后施用3kg(a.i.)/ha.可防除一年生和多年生杂草。用于旱田除草效果不好。可用于直播稻田,但是温度高于35℃,会发生暂时性作物药害.不得在稗草长到45叶期后施药,而本品的杀草谱随处理时间而异,在灌溉条件下,处理后35周,对稗草和慈菇属有着持久的抑制作用,其活性取决千处理时的温度,当低于15℃,活性下降,尤其对萤蔺,低温下防效更差。

苄草唑 物化性质

密度:
1.33 g/cm3
沸点:
599.9ºC at 760 mmHg
折射率:
1.618
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处。储存的地方必须远离氧化剂,避光2-10ºC保存。

稳定性相关:

远离氧化物,光,热

其它信息:

1.      性状:白色结晶性粉末。

2.      密度(g/mL,25/4):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):107-112

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,5.2kPa):未确定

7.      折射率:未确定

8.      闪点(ºC):未确定

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC):未确定

11.   蒸气压(kPa,25ºC):未确定

12.   饱和蒸气压(kPa,60ºC):未确定

13.   燃烧热(KJ/mol):未确定

14.   临界温度(ºC):未确定

15.   临界压力(KPa):未确定

16.   油水(辛醇/水)分配系数的对数值:3.69

17.   爆炸上限(%,V/V):未确定

18.   爆炸下限(%,V/V):未确定

19.   溶解性:几乎不溶于水,稍微溶于乙醇,大量溶于丙酮,正己烷。

苄草唑 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
KM5745000
CHEMICAL NAME :
Ethanone, 2-((4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5 -yl)oxy)-1-phenyl-
CAS REGISTRY NUMBER :
71561-11-0
LAST UPDATED :
199512
DATA ITEMS CITED :
13
MOLECULAR FORMULA :
C20-H16-Cl2-N2-O3
MOLECULAR WEIGHT :
403.28

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1644 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPIFAN Japan Pesticide Information. (Japan Plant Protection Assoc., 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) No.1-61, 1969-92. For publisher information, see AGJAEP. Volume(issue)/page/year: (45),24,1984
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>280 mg/m3
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NNGADV Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. (Nippon Noyaku Gakkai, 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) V.1- 1976- Volume(issue)/page/year: 13,167,1988
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPIFAN Japan Pesticide Information. (Japan Plant Protection Assoc., 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) No.1-61, 1969-92. For publisher information, see AGJAEP. Volume(issue)/page/year: (45),24,1984
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
308 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NNGADV Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. (Nippon Noyaku Gakkai, 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) V.1- 1976- Volume(issue)/page/year: 13,167,1988
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
4920 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NNGADV Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. (Nippon Noyaku Gakkai, 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) V.1- 1976- Volume(issue)/page/year: 13,167,1988
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>8450 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPIFAN Japan Pesticide Information. (Japan Plant Protection Assoc., 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) No.1-61, 1969-92. For publisher information, see AGJAEP. Volume(issue)/page/year: (45),24,1984
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
659 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NNGADV Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. (Nippon Noyaku Gakkai, 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) V.1- 1976- Volume(issue)/page/year: 13,167,1988
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>8450 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NNGADV Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. (Nippon Noyaku Gakkai, 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) V.1- 1976- Volume(issue)/page/year: 13,167,1988 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
420 mg/kg/4W-C
TOXIC EFFECTS :
Liver - changes in liver weight Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
NNGADV Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. (Nippon Noyaku Gakkai, 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) V.1- 1976- Volume(issue)/page/year: 13,167,1988
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
13104 mg/kg/2Y-C
TOXIC EFFECTS :
Liver - other changes Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Blood - changes in leukocyte (WBC) count
REFERENCE :
NNGADV Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. (Nippon Noyaku Gakkai, 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) V.1- 1976- Volume(issue)/page/year: 13,167,1988
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
10080 mg/kg/4W-C
TOXIC EFFECTS :
Liver - fatty liver degeneration Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Endocrine - changes in spleen weight
REFERENCE :
NNGADV Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. (Nippon Noyaku Gakkai, 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) V.1- 1976- Volume(issue)/page/year: 13,167,1988
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
26208 mg/kg/2Y-C
TOXIC EFFECTS :
Liver - other changes Liver - changes in liver weight Kidney, Ureter, Bladder - other changes in urine composition
REFERENCE :
NNGADV Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. (Nippon Noyaku Gakkai, 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) V.1- 1976- Volume(issue)/page/year: 13,167,1988 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
50 mg/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Maternal Effects - other effects Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
NNGADV Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. (Nippon Noyaku Gakkai, 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) V.1- 1976- Volume(issue)/page/year: 13,167,1988
生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境。

苄草唑 MSDS


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : Pyrazoxyfen    
    REACH No.        : A registration number is not available for this substance as the substance    
    or its uses are exempted from registration, the annual tonnage does not
    require a registration or the registration is envisaged for a later
    registration deadline.
    CAS-No.        : 71561-11-0    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

SECTION 2: Hazards identification
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008
    Acute toxicity, Oral (Category 4), H302
    Acute aquatic toxicity (Category 1), H400
    For the full text of the H-Statements mentioned in this Section, see Section 16.
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Xn, N Harmful, Dangerous for the R22, R50
    environment
    For the full text of the R-phrases mentioned in this Section, see Section 16.
  Label elements
  Labelling according Regulation (EC) No 1272/2008
    Pictogram
    Signal word        Warning    
    Hazard statement(s)
    H302        Harmful if swallowed.    
    H400        Very toxic to aquatic life.    
    Precautionary statement(s)
    P273        Avoid release to the environment.    
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Synonyms        : 2-[[4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy]-1-    
    phenylethanone
    Formula        : C20H16Cl2N2O3    
    Molecular Weight        : 403,26 g/mol    
    CAS-No.        : 71561-11-0    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  2-[[4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy]-1-phenylethanone
    Acute Tox. 4; Aquatic Acute 1; -
    H302, H400
    For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

SECTION 4: First aid measures
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Flush eyes with water as a precaution.
  If swallowed
    Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
    The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
    section 11
  Indication of any immediate medical attention and special treatment needed
    no data available

SECTION 5: Firefighting measures
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides, nitrogen oxides (NOx), Hydrogen chloride gas
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
    adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
    For personal protection see section 8.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
    environment must be avoided.
  Methods and materials for containment and cleaning up
    Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
    containers for disposal.
  Reference to other sections
    For disposal see section 13.

SECTION 7: Handling and storage
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
    Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
    protection.
    For precautions see section 2.2.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
    Store under inert gas.
  Specific end use(s)
    A part from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
    and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
  Body Protection
    Complete suit protecting against chemicals, The type of protective equipment must be selected
    according to the concentration and amount of the dangerous substance at the specific workplace.
  Respiratory protection
    For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
    level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
    Use respirators and components tested and approved under appropriate government standards
    such as NIOSH (US) or CEN (EU).
  Control of environmental exposure
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into
    the environment must be avoided.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: crystalline    
    Colour: colourless
    b) Odour        odourless    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        111 - 112 °C - lit.    
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        no data available    
    h) Evapouration rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        0,97 g/l at 20 °C    
    o) Partition coefficient: n- log Pow: 3,69
    octanol/water
    p) Auto-ignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    Bulk density        1,37 kg/m3 at 20 °C    

SECTION 10: Stability and reactivity
  Reactivity
    no data available
  Chemical stability
    Stable under recommended storage conditions.
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    no data available
  Incompatible materials
    no data available
  Hazardous decomposition products
    Other decomposition products - no data available
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
    LD50 Oral Oral - rat - 1.644 mg/kg
    LD50 Dermal - rat - > 5.000 mg/kg
    LD50 Subcutaneous - rat - 4.920 mg/kg
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitisation
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    Laboratory experiments have shown teratogenic effects.
    Reproductive toxicity - rat - female - Oral
    Effects on Embryo or Fetus: Fetotoxicity (except death, e.g., stunted fetus). Specific Developmental
    Abnormalities: Musculoskeletal system.
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: KM5745000
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.

SECTION 12: Ecological information
  Toxicity
    Toxicity to fish        LC50 - Oncorhynchus mykiss (rainbow trout) - 0,79 mg/l - 96 h    
    Toxicity to daphnia and EC50 - Daphnia magna (Water flea) - 127 mg/l - 48 h
    other aquatic
    invertebrates
  Persistence and degradability
    Biodegradability        Result: - Product is not persistent.    
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
  Other adverse effects
    Very toxic to aquatic life.
    no data available

SECTION 13: Disposal considerations
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
    professional waste disposal service to dispose of this material. Dissolve or mix the material with a
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: 3077        IMDG: 3077        IATA: 3077    
  UN proper shipping name
    ADR/RID: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (2-[[4-(2,4-
    Dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy]-1-phenylethanone)
    IMDG: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (2-[[4-(2,4-
    Dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy]-1-phenylethanone)
    IATA:        Environmentally hazardous substance, solid, n.o.s. (2-[[4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-    
    1H-pyrazol-5-yl]oxy]-1-phenylethanone)
  Transport hazard class(es)
    ADR/RID: 9        IMDG: 9        IATA: 9    
  Packaging group
    ADR/RID: III        IMDG: III        IATA: III    
  Environmental hazards
    ADR/RID: yes        IMDG Marine pollutant: yes        IATA: yes    
  Special precautions for user
  Further information
    EHS-Mark required (ADR 2.2.9.1.10, IMDG code 2.10.3) for single packagings and combination
    packagings containing inner packagings with Dangerous Goods > 5L for liquids or > 5kg for solids.



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

苄草唑 分子结构与计算化学数据

分子结构数据

1、  摩尔折射率:106.00

2、  摩尔体积(m3/mol):302.3

3、  等张比容(90.2K):789.2

4、  表面张力(dyne/cm):46.4

5、  极化率10-24cm3):42.02

计算化学数据

1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:6

5.互变异构体数量:2

6.拓扑分子极性表面积61.2

7.重原子数量:27

8.表面电荷:0

9.复杂度:541

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

苄草唑 表征图谱

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