5-chloro-2-(1H-1,2,4-triazol-1-yl)aniline

• ChemBase编号: 124221
• 分子式: C8H7ClN4
• 平均质量: 194.62098
• 单一同位素质量: 194.03592392
• SMILES: n1(c2c(cc(cc2)Cl)N)ncnc1
• Canonical SMILES: Clc1ccc(c(c1)N)n1cncn1
• InChI: InChI=1S/C8H7ClN4/c9-6-1-2-8(7(10)3-6)13-5-11-4-12-13/h1-5H,10H2
• InChIKey: HJSKDFBSZMCRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(1H-1,2,4-triazol-1-yl)aniline
• IUPAC传统名: 5-chloro-2-(1,2,4-triazol-1-yl)aniline
• 别名: 5-chloro-2-(1H-1,2,4-triazol-1-yl)aniline; 5-Chloro-2-(1H-1,2,4-triazol-1-yl)aniline

登记号

• CAS号: 450399-92-5
• MDL号: MFCD04971015
• PubChem SID: 162218574
• PubChem CID: 5019940

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1465509
• LogD (pH = 7.4): 1.1476494
• Log P: 1.1476634
• 摩尔折射率: 53.099 cm^3
• 极化性: 19.528267 Å^3
• 极化表面积: 56.73 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: 93 - 97°C
• 疏水性(logP): 1.608

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C8H7ClN4

详细说明

Sigma Aldrich - CBR00446

Other Notes
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