1-methyltetraphene

• ChemBase编号: 156324
• 分子式: C19H14
• 平均质量: 242.31446
• 单一同位素质量: 242.10955045
• SMILES: Cc1cccc2c1c1cc3ccccc3cc1cc2
• Canonical SMILES: Cc1cccc2c1c1cc3ccccc3cc1cc2
• InChI: InChI=1S/C19H14/c1-13-5-4-8-14-9-10-17-11-15-6-2-3-7-16(15)12-18(17)19(13)14/h2-12H,1H3
• InChIKey: MWMBCXXTFFHALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyltetraphene
• IUPAC传统名: 1-methylbenz(A)anthracene
• 别名: 1-甲基苯并[a]蒽; 1-Methylbenz[a]anthracene; 1-Methyl-1,2-benzanthracene; 1-Monomethylbenz[a]anthracene; 1-Methylbenz[a]anthracene

登记号

• CAS号: 2498-77-3
• MDL号: MFCD00154976
• Beilstein号: 2098160
• PubChem SID: 162250462; 24892180
• PubChem CID: 17256

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.4550977
• LogD (pH = 7.4): 5.4550977
• Log P: 5.4550977
• 摩尔折射率: 80.4498 cm^3
• 极化性: 35.216087 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

安全信息

• 保存温度: 2-8°C

产品相关信息

• 级别: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C19H14

详细说明

Sigma Aldrich - BCR093R

法律信息
BCR 注册商标 European Commission

Toronto Research Chemicals - M288750

1-Methylbenz[a]anthracene is a monomethylated polycyclic aromatic hydrocarbon with carcinogenic activity.

参考文献

• Majumdar, R. et al.: Mutat. Res. Lett., 175, 1 (1986)
• Smith, I.A. et al.: Int. J. Quant. Chem. Quant. Biol. Symp., 5, 311 (1986)
• Wislocki, P.G. et al.: Carcinogenesis, 3, 215 (1986)