1-甲基苯并[A]蒽
- 中文名称:
- 1-甲基苯并[A]蒽
- 中文别名:
- 1-甲基苯并[A]蒽;
1-甲基苯并(a)蒽
- 英文名称:
- Benz[a]anthracene,1-methyl-
- 英文别名:
- 1-Methylbenz[a]anthracene;
1-methylbenzo[a]anthracene
- CAS No.:
- 2498-77-3
- 分 子 式:
-
C19H14
- 分 子 量:
- 242.33
- 精确分子量:
- 242.11000
- PSA:
- 0.00000
- BRN:
- 2098160
- InChI:
- The Key: MWMBCXXTFFHALK-UHFFFAOYSA-N3
- 安全术语:
- Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
- 分子结构式:
-
- SDS:
- 查看
1-甲基苯并[A]蒽 物化性质
- 密度:
- 1.164g/cm3
- 沸点:
- 449.4ºC at 760 mmHg
- 闪点:
- 217.8ºC
- 折射率:
- 1.748
- 蒸汽压:
- 7.61E-08mmHg at 25°C
- 稳定性相关:
1. 存在于烟气中。
- 其它信息:
1. 熔点(ºC):138
1-甲基苯并[A]蒽 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- CX0700000
- CHEMICAL NAME :
- Benz(a)anthracene, 1-methyl-
- CAS REGISTRY NUMBER :
- 2498-77-3
- BEILSTEIN REFERENCE NO. :
- 2098160
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 4
- MOLECULAR FORMULA :
- C19-H14
- MOLECULAR WEIGHT :
- 242.33
- WISWESSER LINE NOTATION :
- L D6 B666J R1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 18 mg/kg
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria
Tumorigenic - tumors at site of application
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 200 mg/kg
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria
Tumorigenic - tumors at site of application
MUTATION DATA
- TYPE OF TEST :
- Mutation in microorganisms
- TEST SYSTEM :
- Bacteria - Salmonella typhimurium
- DOSE/DURATION :
- 20 ug/plate
- REFERENCE :
- CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut
Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year:
36,4525,1976
1-甲基苯并[A]蒽 分子结构与计算化学数据
分子结构数据
1、 摩尔折射率:84.60
2、 摩尔体积(cm3/mol):208.0
3、 等张比容(90.2K):556.4
4、 表面张力(dyne/cm):51.1
5、 极化率(10-24cm3):33.54
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:0
3.氢键受体数量:0
4.可旋转化学键数量:0
5.互变异构体数量:无
6.拓扑分子极性表面积0
7.重原子数量:19
8.表面电荷:0
9.复杂度:320
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