4-Amino-β-oxobenzenepropanenitrile
- 中文别名：3-(4-氨基苯基)-3-氧代丙腈
- 中文释义：3-(4-氨基苯基)-3-氧代丙腈;4-胺基苯甲酰乙腈
- 英文别名：3-(4-aminophenyl)-3-oxopropanenitrile;
benzenepropanenitrile,4-amino-|A-oxo;
(4-Aminobenzoyl)acetonitrile;
Acetonitrile,(p-aminobenzoyl)-(6CI,7CI);
2-(4-Aminobenzoyl)acetonitrile;
3-(4-amino-phenyl)-3-oxo-propionitrile;
4-Aminobenzoylacetonitril;
p-aminobenzoylacetonitrile
- CAS No.：59443-94-6
- 分子式：C9H8N2O
- 分子量：160.175
- 精确分子量：160.06400
- PSA：66.88000
- InChI：The Key: BEWGVKVWWKCFHO-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.203g/cm3
- 熔点：
- 157-158ºC
- 沸点：
- 414.1ºC at 760 mmHg
- 闪点：
- 204.2ºC
- 折射率：
- 1.592
安全信息
- 密度：
- 1.203g/cm3
- 熔点：
- 157-158ºC
- 沸点：
- 414.1ºC at 760 mmHg
- 闪点：
- 204.2ºC
- 折射率：
- 1.592
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- DA8333500
- CHEMICAL NAME :
- Benzenepropanenitrile, 4-amino-beta-oxo-
- CAS REGISTRY NUMBER :
- 59443-94-6
- LAST UPDATED :
- 199712
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C9-H8-N2-O
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 :
- 2263 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity)
- REFERENCE :
- NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0571038
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1600 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0571038 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 7332 mg/kg/12D-C
- TOXIC EFFECTS :
- Liver - changes in liver weight Endocrine - changes in thyroid weight Nutritional and Gross Metabolic - weight loss or decreased weight gain
- REFERENCE :
- NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0571038
分子结构与计算化学数据
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:3
4.可旋转化学键数量:2
5.互变异构体数量:7
6.拓扑分子极性表面积:66.9
7.重原子数量:12
8.表面电荷:0
9.复杂度:208
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
