2-苯甲酰基吡咯

密度：

1.173 g/cm3

熔点：

75-77ºC

沸点：

305.7ºC at 760 mmHg

闪点：

146.6ºC

折射率：

1.608

CHEMICAL IDENTIFICATION

RTECS NUMBER :

OB6407000

CHEMICAL NAME :

Ketone, phenyl pyrrol-2-yl

CAS REGISTRY NUMBER :

7697-46-3

BEILSTEIN REFERENCE NO. :

0120606

LAST UPDATED :

199612

DATA ITEMS CITED :

2

MOLECULAR FORMULA :

C11-H9-N-O

MOLECULAR WEIGHT :

171.21

WISWESSER LINE NOTATION :

T5MJ BVR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

750 mg/kg

TOXIC EFFECTS :

Behavioral - sleep Behavioral - somnolence (general depressed activity) Behavioral - changes in motor activity (specific assay)

REFERENCE :

JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 11,1251,1968

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

767 mg/kg

TOXIC EFFECTS :

Brain and Coverings - recordings from specific areas of CNS Behavioral - somnolence (general depressed activity) Behavioral - changes in motor activity (specific assay)

REFERENCE :

JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 11,1251,1968

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:1

3.氢键受体数量:1

4.可旋转化学键数量:2

5.互变异构体数量:5

6.拓扑分子极性表面积:32.9

7.重原子数量:13

8.表面电荷:0

9.复杂度:185

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