4-chloropyridine-2-carboxamide

• ChemBase编号: 16342
• 分子式: C6H5ClN2O
• 平均质量: 156.5697
• 单一同位素质量: 156.00904047
• SMILES: c1cnc(cc1Cl)C(=O)N
• Canonical SMILES: NC(=O)c1cc(Cl)ccn1
• InChI: InChI=1S/C6H5ClN2O/c7-4-1-2-9-5(3-4)6(8)10/h1-3H,(H2,8,10)
• InChIKey: XIHHOUUTBZSYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloropyridine-2-carboxamide
• IUPAC传统名: 4-chloropyridine-2-carboxamide
• 别名: 4-Chloro-pyridine-2-carboxylic acid amide; 4-chloropyridine-2-carboxamide; 4-Chloropicolinamide; 4-Chloropyridine-2-carboxamide 98%; 4-Chloro-pyridine-2-carboxylic acid amide

登记号

• CAS号: 99586-65-9
• MDL号: MFCD01085339
• PubChem SID: 160979649
• PubChem CID: 303543

理论计算性质

• Acid pKa: 13.712199
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5961068
• LogD (pH = 7.4): 0.59610885
• Log P: 0.5961087
• 摩尔折射率: 37.4123 cm^3
• 极化性: 14.221695 Å^3
• 极化表面积: 55.98 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: 157 - 159°C; 160-163°C; 161.8°C
• 疏水性(logP): 0.925

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H5ClN2O

详细说明

Sigma Aldrich - ADE000335

Other Notes
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