3-chloro-N-cyclopropylpropanamide

• ChemBase编号: 144122
• 分子式: C6H10ClNO
• 平均质量: 147.6027
• 单一同位素质量: 147.04509163
• SMILES: C1CC1NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)NC1CC1
• InChI: InChI=1S/C6H10ClNO/c7-4-3-6(9)8-5-1-2-5/h5H,1-4H2,(H,8,9)
• InChIKey: PEEXBRLULOKKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopropylpropanamide
• IUPAC传统名: 3-chloro-N-cyclopropylpropanamide
• 别名: 3-Chloro-N-cyclopropylpropanamide; 3-chloro-N-cyclopropylpropanamide

登记号

• CAS号: 573994-60-2
• MDL号: MFCD01336504
• PubChem SID: 162238339
• PubChem CID: 4991895

理论计算性质

• Acid pKa: 13.948376
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.4333088
• LogD (pH = 7.4): 0.43330872
• Log P: 0.4333088
• 摩尔折射率: 36.0264 cm^3
• 极化性: 14.139226 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

• 熔点: 102 - 104°C
• 疏水性(logP): -0.132

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C6H10ClNO

详细说明

Sigma Aldrich - CBR00331

Other Notes
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