磺菌胺

密度：

1.675 g/cm3

沸点：

498.2ºC at 760 mmHg

闪点：

255.1ºC

折射率：

1.598

蒸汽压：

4.62E-10mmHg at 25°C

危险标志：

Xi

CHEMICAL IDENTIFICATION

RTECS NUMBER :

DB1420000

CHEMICAL NAME :

Benzenesulfonamide, 4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethy l)-

CAS REGISTRY NUMBER :

106917-52-6

LAST UPDATED :

199503

DATA ITEMS CITED :

4

MOLECULAR FORMULA :

C13-H7-Cl2-F3-N2-O4-S

MOLECULAR WEIGHT :

415.18

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 :

132 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

PEMNDP Pesticide Manual. (The British Crop Protection Council, 20 Bridport Rd., Thornton Heath CR4 7QG, UK) V.1- 1968- Volume(issue)/page/year: 9,425,1991

TYPE OF TEST :

LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

470 mg/m3

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

AGJAEP Agrochemcicals Japan. (Japan Plant Protection Association, 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) No.62- 1993- Volume(issue)/page/year: (65),17,1994

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

>2 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

PEMNDP Pesticide Manual. (The British Crop Protection Council, 20 Bridport Rd., Thornton Heath CR4 7QG, UK) V.1- 1968- Volume(issue)/page/year: 9,425,1991

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

245 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

PEMNDP Pesticide Manual. (The British Crop Protection Council, 20 Bridport Rd., Thornton Heath CR4 7QG, UK) V.1- 1968- Volume(issue)/page/year: 9,425,1991

毒理学数据：

      急性毒性： 大鼠经口LD50：132mg/kg；大鼠吸入LC50：470 mg/m³；大鼠皮肤接触LD50：>2mg/kg；小鼠经口LD50：245mg/kg；

分子结构数据

1、摩尔折射率：84.6

2、摩尔体积（cm³/mol）：247.8

3、等张比容（90.2K）：678.6

4、表面张力（dyne/cm）：56.2

5、介电常数：无可用的

6、极化率（10^-24cm³）：33.54

7、单一同位素质量：413.945567 Da

8、标称质量：414 Da

9、平均质量：415.1719 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:1

3.氢键受体数量:8

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积100

7.重原子数量:25

8.表面电荷:0

9.复杂度:594

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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  磺菌胺质谱(MS)