芥子气

芥子气 基本信息
CAS号 505-60-2 分子式 C4H8Cl2S
分子量 159.07700 精确质量 　157.97200
PSA 　25.30000 LogP 　2.19720
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目录
基本信息 物化性质 安全信息 合成路线 毒性 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
505-60-2
3D弹球模型：
立即前往扯扯看
分子式：
C4H8Cl2S
分子量：
159.07700
中文名称：
芥子气
英文名称：
bis(2-chloroethyl) sulfide
中文别名：
芥子气;
二氯二乙硫醚;
二(2-氯乙)硫醚;
2,2`-二氯乙硫醚
英文别名：
bis(2-chloroethyl) sulfide;
2,2'-dichloroethyl sulfide;
sulfur mustard;
YPERITE;
Dichlorodiethyl sulfide;
bis-(2-chloroethyl)-sulphide;
BIS(2-CHLORETHYL)SULPHIDE;
2,2`-dichlorodiethyl sulfide;
(chloromethyl)methyl sulfide;
Mustard gas;
sulphur mustard
精确分子量/精确质量：
157.97200
极性分子表面积/PSA：
25.30000
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: QKSKPIVNLNLAAV-UHFFFAOYSA-N

物化性质展开↓

外观与性状：
无色油性液体
密度：
1.211g/cm3
熔点：
14.4ºC
沸点：
216ºC at 760mmHg
闪点：
89.4ºC
折射率：
1.494
存储条件/存储方法：
库房通风低温干燥,与氧化剂、食品添加剂、酸类分开存放

安全信息展开↓

包装等级：
I
风险类别：
6.1(a)
海关代码：
2930909014

合成路线查看所有的合成路线

  • 64036-92-6

    3-(2-hydroxyethylsulfanyl)-3-[[4-hydroxy-2-(2-hydroxyethyl)-2-(2-hydroxyethylsulfanyl)butyl]sulfanylmethyl]pentane-1,5-diol

  • →

    ~3%

  • 111-48-8

    硫二甘醇

  • +

  • 693-30-1

    2-(2-chloroethylsulfanyl)ethanol

  • 87145-67-3

    2-chloro-2-(chlorothioimino)acetyl fluoride

  • →

  • 505-60-2

    芥子气

  • +

  • 683-55-6

    cyanoformyl fluoride

  • 87145-63-9

    2-chloro-2-(chlorothioimino)acetyl chloride

  • →

  • 505-60-2

    芥子气

  • +

  • 4474-17-3

    Cyanformylchlorid

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
WQ0900000
CHEMICAL NAME :
Sulfide, bis(2-chloroethyl)
CAS REGISTRY NUMBER :
505-60-2
BEILSTEIN REFERENCE NO. :
1733595
LAST UPDATED :
199710
DATA ITEMS CITED :
89
MOLECULAR FORMULA :
C4-H8-Cl2-S
MOLECULAR WEIGHT :
159.08
WISWESSER LINE NOTATION :
G2S2G

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Human - man
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Human
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Human - man
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Human
DOSE/DURATION :
23 ppm/10M
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Human
DOSE/DURATION :
64 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Sense Organs and Special Senses (Eye) - conjunctive irritation Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
100 mg/m3/10M
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 :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
5 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Gastrointestinal - nausea or vomiting
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1500 ug/kg
TOXIC EFFECTS :
Behavioral - food intake (animal) Gastrointestinal - hypermotility, diarrhea Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
700 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
120 mg/m3/10M
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 :
Administration onto the skin
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
92 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 :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
20 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Gastrointestinal - nausea or vomiting
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
8600 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
70 mg/m3/10M
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 :
Administration onto the skin
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
20 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 :
Subcutaneous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
5 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Gastrointestinal - nausea or vomiting
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
200 ug/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Gastrointestinal - nausea or vomiting
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
80 mg/m3/10M
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
70 mg/m3/10M
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
280 mg/m3/10M
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 :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
40 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Gastrointestinal - nausea or vomiting
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
20 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Gastrointestinal - nausea or vomiting
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
1100 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
200 mg/m3/10M
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 :
Administration onto the skin
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
20 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 :
Subcutaneous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
20 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Gastrointestinal - nausea or vomiting
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Mammal - domestic
DOSE/DURATION :
190 mg/m3/10M
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 :
Administration onto the skin
SPECIES OBSERVED :
Mammal - domestic
DOSE/DURATION :
50 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 :
Subcutaneous
SPECIES OBSERVED :
Mammal - domestic
DOSE/DURATION :
40 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Gastrointestinal - nausea or vomiting
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
19500 ug/kg/13W-I
TOXIC EFFECTS :
Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
100 ug/m3/6H/52W-I
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - corneal damage
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
100 ug/m3/1Y-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Skin and Appendages - tumors
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1250 mg/m3/15M-C
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Lungs, Thorax, or Respiration - tumors Blood - leukemia
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
6 mg/kg/6W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Tumorigenic - tumors at site of application
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
600 mg/kg/6D-I
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Lungs, Thorax, or Respiration - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
20 mg/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
25 mg/kg
SEX/DURATION :
male 10 week(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea) Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
68800 ug/kg
SEX/DURATION :
multigeneration
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - delayed effects
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
11200 ug/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
TYPE OF TEST :
Specific locus test
TYPE OF TEST :
Cytogenetic analysis
TYPE OF TEST :
Sex chromosome loss and nondisjunction
TYPE OF TEST :
Dominant lethal test
TYPE OF TEST :
Heritable translocation test
TYPE OF TEST :
Dominant lethal test
TYPE OF TEST :
Micronucleus test
TYPE OF TEST :
Micronucleus test

MUTATION DATA

TYPE OF TEST :
DNA damage
TEST SYSTEM :
Bird - chicken Leukocyte
DOSE/DURATION :
30 mmol/L
REFERENCE :
TELEAY Tetrahedron Letters. (Pergamon Press Ltd., Headington Hill Hall, Oxford OX3 OBW, UK) 1959- Volume(issue)/page/year: (29),2477,1975 *** REVIEWS *** IARC Cancer Review:Human Sufficient Evidence IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,259,1987 IARC Cancer Review:Animal Limited Evidence IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,259,1987 IARC Cancer Review:Group 1 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,259,1987 TOXICOLOGY REVIEW 85CVA2 "Oncology 1970, Proceedings of the Tenth International Cancer Congress," Chicago, Year Book Medical Pub., 1971 Volume(issue)/page/year: 5,63,1970 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-FINLAND;Carcinogen JAN 1993 OEL-FRANCE;Carcinogen JAN 1993 OEL-GERMANY;Carcinogen JAN 1993 OEL-SWEDEN;Carcinogen JAN 1993 OEL-SWITZERLAND;Carcinogen JAN 1993

海关数据查看详细

中国海关编码：2930909014

概述：
2930909014 二(2-氯乙基)硫醚〔即芥子气〕。监管条件:3(两用物项和技术出口许可证)2(两用物项和技术出口许可证,两用物项和技术进口许可证)。增值税率:17.0%。退税率:9.0%。最低关税:6.5%。普通关税:30.0%
申报要素：
品名, 成分含量, 用途
监管条件：
3.两用物项和技术出口许可证2.两用物项和技术进口许可证
摘要/Summary：
2930909014 bis(2-chloroethyl)sulfane。supervision conditions:3(export license for dual-use item and technologies)2(export license for dual-use item and technologies,import license for dual-use item and technologies)。VAT:17.0%。tax rebate rate:9.0%。MFN tarrif:6.5%。general tariff:30.0%

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）:2.1

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积:25.3

7.重原子数量:7

8.表面电荷:0

9.复杂度:28.9

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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