咪草酸

沸点：

699.8ºC at 760mmHg

闪点：

377.1ºC

蒸汽压：

1.47E-20mmHg at 25°C

CHEMICAL IDENTIFICATION

RTECS NUMBER :

DG8576135

CHEMICAL NAME :

Benzoic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-im idazol-2-yl)-4(or 5)- methyl-

CAS REGISTRY NUMBER :

100728-84-5

LAST UPDATED :

199203

DATA ITEMS CITED :

5

MOLECULAR FORMULA :

C15-H18-N2-O3

MOLECULAR WEIGHT :

274.35

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 :

>5 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: 9,484,1991

TYPE OF TEST :

LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

>5800 mg/m3

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: 9,484,1991

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

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: 9,484,1991

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Bird - quail

DOSE/DURATION :

>2150 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: 9,484,1991

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Bird - duck

DOSE/DURATION :

>2150 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: 9,484,1991

毒理学数据：

1、急性毒性： 大鼠经口LD50：>5mg/kg；大鼠吸入LC50：5800 mg/m3；兔子皮肤接触LD50：>2mg/kg；鹌鹑经口LD50：>2150 mg/kg；鸭经口LD50：>2150mg/kg；

分子结构数据

1、摩尔折射率：75.03

2、摩尔体积（cm³/mol）：220.2

3、等张比容（90.2K）：565.2

4、表面张力（dyne/cm）：43.3

5、介电常数：无可用的

6、极化率（10^-24cm³）：29.74

7、单一同位素质量：274.131742 Da

8、标称质量：274 Da

9、平均质量：274.315 Da

计算化学数据

1.疏水参数计算参考值（XlogP）:2.3

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:9

6.拓扑分子极性表面积78.8

7.重原子数量:20

8.表面电荷:0

9.复杂度:458

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