3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase编号: 7424
• 分子式: C10H6F4O2
• 平均质量: 234.1470528
• 单一同位素质量: 234.03039231
• SMILES: c1c(cc(c(c1)/C=C/C(=O)O)F)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C10H6F4O2/c11-8-5-7(10(12,13)14)3-1-6(8)2-4-9(15)16/h1-5H,(H,15,16)/b4-2+
• InChIKey: HWBLGORXWYIISR-DUXPYHPUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoic acid; (2E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC传统名: 3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoic acid; (2E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
• 别名: 2-Fluoro-4-(trifluoromethyl)cinnamic acid

登记号

• CAS号: 262608-88-8
• MDL号: MFCD00236292
• PubChem SID: 160970731
• PubChem CID: 5709646

理论计算性质

• LogD (pH = 7.4): -0.18624806
• Log P: 3.1566367
• 摩尔折射率: 49.25 cm^3
• 极化性: 17.325134 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
• Acid pKa: 3.6004434
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2617066

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false