2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase编号: 276787
• 分子式: C15H17ClO2
• 平均质量: 264.74728
• 单一同位素质量: 264.09170746
• SMILES: C1(C(=O)O)(C2CC(C1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC1(CC2CC1CC2)C(=O)O
• InChI: InChI=1S/C15H17ClO2/c16-13-5-2-10(3-6-13)8-15(14(17)18)9-11-1-4-12(15)7-11/h2-3,5-6,11-12H,1,4,7-9H2,(H,17,18)
• InChIKey: YQJWERNTXSCVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• 别名: 2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

登记号

• MDL号: MFCD17379934
• PubChem SID: 164332697
• PubChem CID: 54594349

理论计算性质

• Acid pKa: 4.3028
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.072409
• LogD (pH = 7.4): 1.3333788
• Log P: 4.2943316
• 摩尔折射率: 70.5417 cm^3
• 极化性: 27.823143 Å^3
• 极化表面积: 37.3 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

• 疏水性(logP): 4.392

产品相关信息

• 纯度: 95%