1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

• ChemBase编号: 282963
• 分子式: C12H11F3O2
• 平均质量: 244.2097496
• 单一同位素质量: 244.07111425
• SMILES: C(c1cc(C2(C(=O)O)CCC2)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)C1(CCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H11F3O2/c13-12(14,15)9-4-1-3-8(7-9)11(10(16)17)5-2-6-11/h1,3-4,7H,2,5-6H2,(H,16,17)
• InChIKey: OEIXASDDYLPZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
• IUPAC传统名: 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
• 别名: 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

登记号

• MDL号: MFCD11037070
• PubChem SID: 180668494
• PubChem CID: 22406871

理论计算性质

• Acid pKa: 3.9728017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0330746
• LogD (pH = 7.4): 0.39422402
• Log P: 3.568686
• 摩尔折射率: 55.2136 cm^3
• 极化性: 20.521317 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

• 熔点: 92 - 94°C
• 疏水性(logP): 3.2

产品相关信息

• 纯度: 95%