二氯硝基乙烷

二氯硝基乙烷 基本信息
CAS号 594-72-9 分子式 C2H3Cl2NO2
分子量 143.95700 精确质量 　142.95400
PSA 　45.82000 LogP 　1.93760
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目录
基本信息 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
594-72-9
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分子式：
C2H3Cl2NO2
分子量：
143.95700
中文名称：
二氯硝基乙烷
英文名称：
1,1-DICHLORO-1-NITROETHANE
中文别名：
二氯硝基乙烷;
1，1-二氯-1-硝基乙烷
英文别名：
1,1-DICHLORO-1-NITROETHANE;
Dichloronitroethane;
1,1-Dichloro-1-nitroaethan;
1,1-dichloro-1-nitro-ethane;
1,1-Dicloro-1-nitroetano;
1,1-Dichlor-1-nitroethan;
Caswell No. 313;
Ethane,1,1-dichloro-1-nitro;
Dichloro-1-nitroethane;
Ethide;
1,1-Dichlor-1-nitro-aethan
精确分子量/精确质量：
142.95400
极性分子表面积/PSA：
45.82000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
InChI：
The Key: OQOGEOLRYAOSKO-UHFFFAOYSA-N

物化性质展开↓

外观与性状：
无色液体,带有辛辣气味
密度：
1.481 g/cm3
沸点：
123.5ºC at 760 mmHg
闪点：
31.7ºC
折射率：
1.467
存储条件/存储方法：
库房通风低温干燥,与食品、氧化剂、酸类分开储运

安全信息展开↓

包装等级：
II
风险类别：
6.1(a)
危险类别码：
23/24/25

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    硝基乙烷

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    二氯硝基乙烷

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
KI1050000
CHEMICAL NAME :
Ethane, 1,1-dichloro-1-nitro-
CAS REGISTRY NUMBER :
594-72-9
BEILSTEIN REFERENCE NO. :
1751184
LAST UPDATED :
199712
DATA ITEMS CITED :
31
MOLECULAR FORMULA :
C2-H3-Cl2-N-O2
MOLECULAR WEIGHT :
143.96
WISWESSER LINE NOTATION :
WNXGG1

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 :
410 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
240 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
150 mg/kg
TOXIC EFFECTS :
Vascular - other changes Lungs, Thorax, or Respiration - acute pulmonary edema Gastrointestinal - ulceration or bleeding from stomach
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
580 mg/m3/6H
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - muscle weakness Lungs, Thorax, or Respiration - cough
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
580 mg/m3/6H
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - muscle weakness Lungs, Thorax, or Respiration - cough

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
REFERENCE :
EMMUEG Environmental and Molecular Mutagenesis. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.10- 1987- Volume(issue)/page/year: 19(Suppl 21),2,1992 *** REVIEWS *** ACGIH TLV-TWA 12 mg/m3 (2 ppm) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 *** U.S. STANDARDS AND REGULATIONS *** MSHA STANDARD:air-CL 10 ppm (60 mg/m3) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: 3,82,1971 OSHA PEL (Gen Indu):CL 10 ppm (60 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1910.1000,1994 OSHA PEL (Construc):CL 10 ppm (60 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1926.55,1994 OSHA PEL (Shipyard):CL 10 ppm (60 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1915.1000,1993 OSHA PEL (Fed Cont):CL 10 ppm (60 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 41,50-204.50,1994 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 2 ppm (10 mg/m3) JAN 1993 OEL-AUSTRIA:TWA 10 ppm (60 mg/m3) JAN 1993 OEL-BELGIUM:TWA 2 ppm (12 mg/m3) JAN 1993 OEL-DENMARK:STEL 2 ppm (12 mg/m3) JAN 1993 OEL-FINLAND:TWA 10 ppm (60 mg/m3);STEL 20 ppm (120 mg/m3) JAN 1993 OEL-FRANCE:TWA 2 ppm (10 mg/m3) JAN 1993 OEL-GERMANY:TWA 10 ppm (60 mg/m3) JAN 1993 OEL-THE NETHERLANDS:TWA 2 ppm (10 mg/m3) JAN 1993 OEL-THE PHILIPPINES:TWA 10 ppm (60 mg/m3) JAN 1993 OEL-POLAND:TWA 30 mg/m3 JAN 1993 OEL-SWITZERLAND:TWA 2 ppm (12 mg/m3) JAN 1993 OEL-THAILAND:TWA 10 ppm (60 mg/m3) JAN 1993 OEL-TURKEY:TWA 10 ppm (60 mg/m3) JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO 1,1-DICHLORO-1-NITROETHANE-air:10H TWA 2 ppm REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:1.6

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积45.8

7.重原子数量:7

8.表面电荷:0

9.复杂度:86.2

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

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