2-chloro-N-(cyclohexylmethyl)acetamide

• ChemBase编号: 117791
• 分子式: C9H16ClNO
• 平均质量: 189.68244
• 单一同位素质量: 189.09204182
• SMILES: C(=O)(NCC1CCCCC1)CCl
• Canonical SMILES: ClCC(=O)NCC1CCCCC1
• InChI: InChI=1S/C9H16ClNO/c10-6-9(12)11-7-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,12)
• InChIKey: XCBFUXBNWGQTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(cyclohexylmethyl)acetamide
• IUPAC传统名: 2-chloro-N-(cyclohexylmethyl)acetamide
• 别名: 2-Chloro-N-(cyclohexylmethyl)acetamide; 2-chloro-N-(cyclohexylmethyl)acetamide

登记号

• CAS号: 40914-11-2
• MDL号: MFCD03147360
• PubChem SID: 162090001
• PubChem CID: 2389989

理论计算性质

• Acid pKa: 13.498946
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8450148
• LogD (pH = 7.4): 1.8450145
• Log P: 1.8450148
• 摩尔折射率: 49.8608 cm^3
• 极化性: 19.627945 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.116

产品相关信息

• 纯度: 95+%
• Empirical Formula (Hill Notation): C9H16ClNO

详细说明

Sigma Aldrich - CBR00098

Other Notes
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