(1S,2S)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 282106
• 分子式: C5H5F3O2
• 平均质量: 154.0872096
• 单一同位素质量: 154.02416406
• SMILES: [C@H]1([C@H](C1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)[C@H]1C[C@@H]1C(F)(F)F
• InChI: InChI=1S/C5H5F3O2/c6-5(7,8)3-1-2(3)4(9)10/h2-3H,1H2,(H,9,10)/t2-,3-/m0/s1
• InChIKey: GSNLYQDUCHEFFQ-HRFVKAFMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: (1S,2S)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
• 别名: trans-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

登记号

• MDL号: MFCD16990757
• PubChem SID: 180667637
• PubChem CID: 50990456

理论计算性质

• Acid pKa: 3.4291906
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9388711
• LogD (pH = 7.4): -2.2745864
• Log P: 1.1207639
• 摩尔折射率: 25.4494 cm^3
• 极化性: 9.6126795 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.913

产品相关信息

• 纯度: 95%