甲氯噻嗪

外观与性状：

白色晶体粉末

密度：

1.613 g/cm3

熔点：

223-225ºC

沸点：

597.9ºC at 760 mmHg

闪点：

315.4ºC

折射率：

1.606

蒸汽压：

2.93E-14mmHg at 25°C

CHEMICAL IDENTIFICATION

RTECS NUMBER :

DK8575000

CHEMICAL NAME :

2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-, 1,1-dioxide

CAS REGISTRY NUMBER :

135-07-9

LAST UPDATED :

199612

DATA ITEMS CITED :

8

MOLECULAR FORMULA :

C9-H11-Cl2-N3-O4-S2

MOLECULAR WEIGHT :

360.25

WISWESSER LINE NOTATION :

T66 BSWN EM DHJ C1 D1G HG ISZW

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 :

>4 gm/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 - rat

DOSE/DURATION :

2 gm/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 :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>10 gm/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 :

870 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 :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

400 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :

Cytogenetic analysis

TEST SYSTEM :

Rodent - hamster Lung

DOSE/DURATION :

140 mg/L

REFERENCE :

GMCRDC Gann Monograph on Cancer Research. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No. 11- 1971- Volume(issue)/page/year: 27,95,1981 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X9137 No. of Facilities: 54 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 859 (estimated) No. of Female Employees: 574 (estimated)

毒理学数据：

急性毒性数据：

大鼠经口LD50：>4mg/kg

大鼠腹腔LD50：2mg/kg

小鼠经口LD50：>10mg/kg

小鼠腹腔LD50：870mg/kg

小鼠静脉LD50：400mg/kg

致突变数据：

仓鼠成纤维细胞：250mg/L

仓鼠肺：140mg/L

分子结构数据

分子性质数据：

1、   摩尔折射率：77.02

2、   摩尔体积（m³/mol）：223.2

3、   等张比容（90.2K）：608.4

4、   表面张力（3.0 dyne/cm）：55.1

5、   极化率（0.5 10^-24cm³）：30.53

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:2

3.氢键受体数量:7

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积126

7.重原子数量:20

8.表面电荷:0

9.复杂度:571

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