4-amino-2-chlorobenzamide

• ChemBase编号: 123483
• 分子式: C7H7ClN2O
• 平均质量: 170.59628
• 单一同位素质量: 170.02469053
• SMILES: c1(c(cc(cc1)N)Cl)C(=O)N
• Canonical SMILES: Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C7H7ClN2O/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H2,10,11)
• InChIKey: XTCHLLLRWDYHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-chlorobenzamide
• IUPAC传统名: 4-amino-2-chlorobenzamide
• 别名: 4-amino-2-chlorobenzamide; 4-Amino-2-chlorobenzamide

登记号

• CAS号: 211374-81-1
• MDL号: MFCD09043062
• PubChem SID: 162217836
• PubChem CID: 11435193

理论计算性质

• Acid pKa: 13.890718
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5983789
• LogD (pH = 7.4): 0.59899706
• Log P: 0.5990048
• 摩尔折射率: 44.6416 cm^3
• 极化性: 16.23364 Å^3
• 极化表面积: 69.11 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: 163 - 165°C
• 疏水性(logP): -0.341

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C7H7ClN2O

详细说明

Sigma Aldrich - CBR00399

Other Notes
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