[3-fluoro-4-(trifluoromethyl)phenyl]boronic acid

• ChemBase编号: 271189
• 分子式: C7H5BF4O2
• 平均质量: 207.9180128
• 单一同位素质量: 208.03187268
• SMILES: c1(C(F)(F)F)c(cc(B(O)O)cc1)F
• Canonical SMILES: OB(c1ccc(c(c1)F)C(F)(F)F)O
• InChI: InChI=1S/C7H5BF4O2/c9-6-3-4(8(13)14)1-2-5(6)7(10,11)12/h1-3,13-14H
• InChIKey: OPDBJTGUPJBGII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-fluoro-4-(trifluoromethyl)phenyl]boronic acid
• IUPAC传统名: 3-fluoro-4-(trifluoromethyl)phenylboronic acid
• 别名: [3-fluoro-4-(trifluoromethyl)phenyl]boranediol; (3-Fluoro-4-(trifluoromethyl)phenyl)boronic acid; 3-FLUORO-4-TRIFLUOROMETHYL-PHENYLBORONIC ACID

登记号

• CAS号: 864759-68-2
• MDL号: MFCD08706261
• PubChem SID: 164327099
• PubChem CID: 17750050

理论计算性质

• Acid pKa: 8.561715
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6617255
• LogD (pH = 7.4): 2.633311
• Log P: 2.6621
• 摩尔折射率: 36.7936 cm^3
• 极化性: 14.703861 Å^3
• 极化表面积: 40.46 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): 2.621

产品相关信息

• 纯度: 95%; 95+%; 98%