3-chloro-4-(pyrrolidin-1-yl)benzoic acid

• ChemBase编号: 144121
• 分子式: C11H12ClNO2
• 平均质量: 225.67148
• 单一同位素质量: 225.05565631
• SMILES: c1cc(c(cc1C(=O)O)Cl)N1CCCC1
• Canonical SMILES: Clc1cc(ccc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C11H12ClNO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: ICTYJBKSXOEFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-(pyrrolidin-1-yl)benzoic acid
• IUPAC传统名: 3-chloro-4-(pyrrolidin-1-yl)benzoic acid
• 别名: 3-Chloro-4-pyrrolidin-1-ylbenzoic acid; 3-chloro-4-pyrrolidin-1-ylbenzoic acid

登记号

• CAS号: 585517-09-5
• MDL号: MFCD02628415
• PubChem SID: 162238338
• PubChem CID: 4769383

理论计算性质

• Acid pKa: 4.539164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7438483
• LogD (pH = 7.4): -0.028413475
• Log P: 2.7487147
• 摩尔折射率: 60.0886 cm^3
• 极化性: 22.339113 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H12ClNO2

详细说明

Sigma Aldrich - CBR00094

Other Notes
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