氟醚唑

  • 基本信息
  • 物化性质
  • 安全信息
  • MSDS
  • 结构与计算化学

氟醚唑 基本信息

中文名称:
氟醚唑 
中文别名:
四氟醚唑;
(±)-2-(2,4-二氯苯基)-3-(1H-1,2,4-三唑-1-基)丙基-1,1,2,2-四氟乙基醚;
氟醚唑 
英文名称:
1H-1,2,4-Triazole,1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-
英文别名:
tetraconazole;
(RS)-2-(2,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propyl 1,1,2,2-tetrafluoroethyl ether;
1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole;
1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;
Tetraconazole;
rac-1-[(2R)-2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole 
CAS No.:
112281-77-3
分 子 式:

C13H11Cl2F4N3O

分 子 量:
372.15
精确分子量:
371.02200
PSA:
39.94000
EINECS:
407-760-6
InChI:
InChI=1/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2
危险品标志:

HarmfulXnDangerousN

风险术语:

R20/22;R40;R51/53;

安全术语:

S36/37;S41;S61;

分子结构式:
SDS:
查看

氟醚唑 物化性质

密度:
1.5g/cm3
沸点:
438.4ºC at 760mmHg
闪点:
219ºC
折射率:
1.543
蒸汽压:
6.91E-08mmHg at 25°C

氟醚唑 安全信息

危险类别码:
R20/22;R40;R51/53
安全说明:
S36/37-S41-S61
安全标志:
S41:当发生火灾和/或爆炸时,不要吸入烟雾。
S61:避免排放到环境中。参考专门的说明/安全数据表。
:
危险标志:
Xn:Harmful;N:Dangerousfortheenvironment;

氟醚唑 MSDS


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : Tetraconazole    
    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.        : 112281-77-3    
  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 toxicity, Inhalation (Category 4), H332
    Chronic aquatic toxicity (Category 2), H411
    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 Harmful        R20/22    
    N Dangerous for the        R51/53    
    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 + H332        Harmful if swallowed or if inhaled    
    H411        Toxic to aquatic life with long lasting effects.    
    Precautionary statement(s)
    P273        Avoid release to the environment.    
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Formula        : C13H11Cl2F4N3O    
    Molecular Weight        : 372,15 g/mol    
    CAS-No.        : 112281-77-3    
    EC-No.        : 407-760-6    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  (+/-) 2-(2,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propyl-1,1,2,2-tetrafluoroethylether
    Acute Tox. 4; Aquatic Chronic -
    2; H302 + H332, H411
    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, Hydrogen fluoride
  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 breathing vapours, mist or gas. Ensure adequate ventilation.
    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
    Soak up with inert absorbent material and dispose of as hazardous waste. 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 inhalation of vapour or mist.
    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. Containers which are
    opened must be carefully resealed and kept upright to prevent leakage.
  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
    Face shield and safety glasses 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
    Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
    with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
    to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
    respirator. 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: viscous    
    Colour: yellow
    b) Odour        aromatic    
    c) Odour Threshold        no data available    
    d) pH        5,47    
    e) Melting point/freezing        no data available    
    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        0,0000018 hPa    
    l) Vapour density        no data available    
    m) Relative density        1,4382 g/cm3 at 20 °C    
    n) Water solubility        0,159 g/l at 20 °C    
    o) Partition coefficient: n- log Pow: 3,56 at 23 °C
    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
    Solubility in other        Acetone    
    solvents

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
    Acids, Water, Reducing agents, Carbon oxides, Oxidizing agents
  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 - rat - male - 1.248 mg/kg
    Inhalation: no data available
    Dermal: no data available
  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
    no data available
  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: Not available
    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 - Lepomis macrochirus (Bluegill sunfish) - 5,8 mg/l - 96 h    
    - Oncorhynchus mykiss (rainbow trout) - 5,1 mg/l - 96 h
    Toxicity to daphnia and EC50 - Daphnia magna (Water flea) - 2,63 mg/l - 48 h
    other aquatic
    invertebrates
  Persistence and degradability
    no data available
  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
    Toxic to aquatic life with long lasting effects.

SECTION 13: Disposal considerations
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: 3082        IMDG: 3082        IATA: 3082    
  UN proper shipping name
    ADR/RID: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, LIQUID, N.O.S. ((+/-) 2-(2,4-
    dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propyl-1,1,2,2-tetrafluoroethylether)
    IMDG: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, LIQUID, N.O.S. ((+/-) 2-(2,4-
    dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propyl-1,1,2,2-tetrafluoroethylether)
    IATA:        Environmentally hazardous substance, liquid, n.o.s. ((+/-) 2-(2,4-dichlorophenyl)-3-(1H-1,2,4-    
    triazol-1-yl)propyl-1,1,2,2-tetrafluoroethylether)
  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

氟醚唑 分子结构与计算化学数据

分子结构数据

1、摩尔折射率:78.02

2、摩尔体积(cm3/mol):247.1

3、等张比容(90.2K):612.7

4、表面张力(dyne/cm):37.7

5、介电常数:无可用的

6、极化率(10-24cm3):30.93

7、单一同位素质量:371.02153 Da

8、标称质量:371 Da

9、平均质量:372.1456 Da

计算化学数据

1.疏水参数计算参考值(XlogP):4.4

2.氢键供体数量:0

3.氢键受体数量:7

4.可旋转化学键数量:7

5.互变异构体数量:无

6.拓扑分子极性表面积39.9

7.重原子数量:23

8.表面电荷:0

9.复杂度:381

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:1

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

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