1-methyl-2-phenyl-1H-indole

• ChemBase编号: 74541
• 分子式: C15H13N
• 平均质量: 207.27042
• 单一同位素质量: 207.10479942
• SMILES: n1(c(cc2c1cccc2)c1ccccc1)C
• Canonical SMILES: Cn1c(cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H13N/c1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h2-11H,1H3
• InChIKey: SFWZZSXCWQTORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-1H-indole
• IUPAC传统名: 1-methyl-2-phenylindole
• 别名: 1-甲基-2-苯基吲哚; N-Methyl-2-phenyl indole; NSC 63793; 1-Methyl-2-phenylindole; 1-methyl-2-phenyl-1H-indole

登记号

• CAS号: 3558-24-5
• EC号: 222-618-1
• MDL号: MFCD00022892
• Beilstein号: 148770
• PubChem SID: 162039460; 24865277
• PubChem CID: 77095

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.8629103
• LogD (pH = 7.4): 3.8629103
• Log P: 3.8629103
• 摩尔折射率: 67.0549 cm^3
• 极化性: 28.55276 Å^3
• 极化表面积: 4.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 98-100 °C(lit.); 98-99°C

安全信息

• 德国WGK号: 3
• TSCA收录: 是
• 保存温度: 2-8°C

产品相关信息

• 纯度: ~99% (HPLC); 98%; 99%
• Empirical Formula (Hill Notation): C15H13N

详细说明

Sigma Aldrich - M1164

Application
Reactant for preparation of:
• Cyano indoles1
• Difluorohydroxy indoles2Reactant for:
• Carboxylation of indoles3
• Allylation of indoles4
• Formylation of indoles5
• Nitrosylation of indoles5

Sigma Aldrich - 404888

包装
10, 50 g in glass bottle
Application
Reactant for preparation of:
• Cyano indoles1
• Difluorohydroxy indoles2Reactant for:
• Carboxylation of indoles3
• Allylation of indoles4
• Formylation of indoles5
• Nitrosylation of indoles5