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

• ChemBase编号: 282107
• 分子式: C6H4F6O2
• 平均质量: 222.0851792
• 单一同位素质量: 222.01154869
• SMILES: C1(C(C1)C(=O)O)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)C1CC1(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H4F6O2/c7-5(8,9)4(6(10,11)12)1-2(4)3(13)14/h2H,1H2,(H,13,14)
• InChIKey: CNINSNRRLKFOBX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16990758
• PubChem SID: 180667638
• PubChem CID: 50990535

理论计算性质

• Acid pKa: 2.8350904
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.73787045
• LogD (pH = 7.4): -1.6188209
• Log P: 1.872371
• 摩尔折射率: 30.9316 cm^3
• 极化性: 11.5506115 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): 1.276

产品相关信息

• 纯度: 95%