4-硝基查尔酮

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品
  • 表征图谱

4-硝基查尔酮 基本信息

中文名称:
4-硝基查尔酮 
中文别名:
4-硝基查耳酮;
2-(4-硝基苯亚甲基)苯乙酮;
4-硝基查尔酮 
英文名称:
2-Propen-1-one,3-(4-nitrophenyl)-1-phenyl-
英文别名:
4-NITROCHALCONE;
4-nitro-chalcon;
4-NITROBENZYLIDENEACETOPHENONE;
4-Nitrostyrylphenyl ketone;
4-Nitrochalcone;
4'-nitrochalcone;
trans-4-Nitrochalcone;
4-Nitrochalcone 25GR;
2-(4-Nitrobenzylidene)acetophenone;
4-nitrocalone;
p-nitrobenzylideneacetophenone 
CAS No.:
1222-98-6
分 子 式:
C15H11NO3
分 子 量:
253.26
精确分子量:
253.07400
PSA:
62.89000
MDL:
MFCD00007382
EINECS:
214-949-5
BRN:
FL7075500
InChI:
The Key: WDZGGAFMGIOIQS-UHFFFAOYSA-N
安全术语:
S24/25;
分子结构式:
SDS:
查看

4-硝基查尔酮 物化性质

密度:
1.255g/cm3
熔点:
158-160 °C(lit.)
沸点:
399.2ºC at 760mmHg
闪点:
186.5ºC
折射率:
1.651
蒸汽压:
1.4E-06mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

 

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应,避免氧化物

其它信息:

1.       性状:固体

2.       密度(g/mL,20):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):158-160

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,1mmHg):未确定

7.       折射率(n20/D未确定

8.       闪点(ºF):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(mmHg,20ºC):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:未确定

17.    爆炸上限(%,V/V):未确定

18.    爆炸下限(%,V/V):未确定

19.    溶解性:不溶于水的

4-硝基查尔酮 安全信息

海关代码:
2914700090
WGK_Germany:
2
德国有关水污染物质的分类清单
安全说明:
S24/25
RTECS号:
FL7075500
危险标志:
Xi

4-硝基查尔酮 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
FL7075500
CHEMICAL NAME :
Chalcone, 4-nitro-
CAS REGISTRY NUMBER :
1222-98-6
BEILSTEIN REFERENCE NO. :
0400543
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C15-H11-N-O3
MOLECULAR WEIGHT :
253.27

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>3 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
DOSE/DURATION :
10 ug/plate
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 188,267,1987
毒理学数据:

1、急性毒性:小鼠引入腹膜LD>500mg/kg

4-硝基查尔酮 MSDS

Name: 4-Nitrochalcone 99% Material Safety Data Sheet
Synonym: None
CAS: 1222-98-6
Section 1 - Chemical Product   MSDS Name:4-Nitrochalcone 99% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1222-98-6 4-Nitrochalcone 99 214-949-5
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid breathing dust.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 1222-98-6: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystals
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 158-160 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C15H11NO3
Molecular Weight: 253.26

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: May occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1222-98-6: FL7075500 LD50/LC50:
CAS# 1222-98-6: Oral, mouse: LD50 = >3 gm/kg.
Carcinogenicity:
4-Nitrochalcone - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 1222-98-6: No information available.
Canada
CAS# 1222-98-6 is listed on Canada's NDSL List.
CAS# 1222-98-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1222-98-6 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

4-硝基查尔酮 海关数据

中国海关编码:2914700090

概述:
2914700090 其他酮及醌的卤化、磺化衍生物(包括硝化和亚硝化衍生物). 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙酮报明包装
摘要/Summary:
HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%

4-硝基查尔酮 分子结构与计算化学数据

分子结构数据

1、   摩尔折射率:73.65

2、   摩尔体积m3/mol201.6

3、   等张比容90.2K546.4

4、   表面张力dyne/cm: 53.9

5、   介电常数:无可用

6、   偶极距10-24cm3:无可用

7、   极化率:29.19

计算化学数据

1、   疏水参数计算参考值(XlogP):2.9

2、   氢键供体数量:0

3、   氢键受体数量:3

4、   可旋转化学键数量:3

5、   拓扑分子极性表面积(TPSA):60.2

6、   重原子数量:19

7、   表面电荷:0

8、   复杂度:345

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:1

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

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