4-(1H-1,3-benzodiazol-1-yl)aniline

• ChemBase编号: 143927
• 分子式: C13H11N3
• 平均质量: 209.24654
• 单一同位素质量: 209.09529737
• SMILES: c1ccc2c(c1)ncn2c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)n1cnc2c1cccc2
• InChI: InChI=1S/C13H11N3/c14-10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16/h1-9H,14H2
• InChIKey: DWYMPMWWYZEKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)aniline
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)aniline
• 别名: 4-(1H-Benzimidazol-1-yl)aniline; 4-(1H-benzimidazol-1-yl)aniline

登记号

• CAS号: 52708-36-8
• MDL号: MFCD04971066
• PubChem SID: 162238144
• PubChem CID: 5328453

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9522653
• LogD (pH = 7.4): 2.3064256
• Log P: 2.3122125
• 摩尔折射率: 74.6625 cm^3
• 极化性: 26.167307 Å^3
• 极化表面积: 43.84 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: 104 - 106°C
• 疏水性(logP): 2.546

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C13H11N3

详细说明

Sigma Aldrich - CBR00351

Other Notes
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