(1R,2R)-1-(trifluoromethyl)cyclopropane-1,2-dicarboxylic acid

• ChemBase编号: 282108
• 分子式: C6H5F3O4
• 平均质量: 198.0967096
• 单一同位素质量: 198.0139933
• SMILES: [C@]1([C@@H](C1)C(=O)O)(C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@@]1(C(=O)O)C(F)(F)F
• InChI: InChI=1S/C6H5F3O4/c7-6(8,9)5(4(12)13)1-2(5)3(10)11/h2H,1H2,(H,10,11)(H,12,13)/t2-,5+/m0/s1
• InChIKey: PKHUWUZQELPYRZ-JLAZNSOCSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16990759
• PubChem SID: 180667639
• PubChem CID: 1565874

理论计算性质

• Acid pKa: 3.7034268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7754321
• LogD (pH = 7.4): -5.067656
• Log P: 0.6996364
• 摩尔折射率: 31.7163 cm^3
• 极化性: 12.229419 Å^3
• 极化表面积: 74.6 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): 0.4

产品相关信息

• 纯度: 95%