1-(2,3-difluorophenyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 802697
• 分子式: C10H8F2O2
• 平均质量: 198.1661264
• 单一同位素质量: 198.04923594
• SMILES: C1(CC1)(C(=O)O)c1c(c(ccc1)F)F
• Canonical SMILES: OC(=O)C1(CC1)c1cccc(c1F)F
• InChI: InChI=1S/C10H8F2O2/c11-7-3-1-2-6(8(7)12)10(4-5-10)9(13)14/h1-3H,4-5H2,(H,13,14)
• InChIKey: AZLLDERTVHHERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluorophenyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 1-(2,3-difluorophenyl)cyclopropane-1-carboxylic acid
• 别名: 1-(2,3-DIFLUOROPHENYL)CYCLOPROPANECARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.3650491
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.41071582
• LogD (pH = 7.4): -0.87981504
• Log P: 2.5316727
• 摩尔折射率: 45.0717 cm^3
• 极化性: 16.98599 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

产品相关信息

• 纯度: 98%