(2Z)-2-acetamido-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase编号: 179083
• 分子式: C12H10F3NO3
• 平均质量: 273.2079096
• 单一同位素质量: 273.06127785
• SMILES: c1(ccccc1/C=C(\NC(=O)C)/C(=O)O)C(F)(F)F
• Canonical SMILES: CC(=O)N/C(=C\c1ccccc1C(F)(F)F)/C(=O)O
• InChI: InChI=1S/C12H10F3NO3/c1-7(17)16-10(11(18)19)6-8-4-2-3-5-9(8)12(13,14)15/h2-6H,1H3,(H,16,17)(H,18,19)/b10-6-
• InChIKey: HVLNJIRMSFAIEV-POHAHGRESA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-acetamido-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC传统名: (2Z)-2-acetamido-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
• 别名: 2-(Acetylamino)-3-[2-(trifluoromethyl)phenyl]-2-propenoic acid; 2-Trifluoromethyl-α-acetamidocinnamic Acid

登记号

• CAS号: 3094-32-4
• PubChem SID: 164234993
• PubChem CID: 7542571

理论计算性质

• Acid pKa: 3.6790729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14208011
• LogD (pH = 7.4): -1.6368409
• Log P: 1.6769427
• 摩尔折射率: 62.1023 cm^3
• 极化性: 22.383774 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Methanol
• 外观: Tan Coloured Crystalline Solid
• 熔点: 183-184°C