5-methyl-2-(trifluoromethyl)furan-3-carboxylic acid

• ChemBase编号: 98450
• 分子式: C7H5F3O3
• 平均质量: 194.1080096
• 单一同位素质量: 194.01907868
• SMILES: o1c(c(cc1C)C(=O)O)C(F)(F)F
• Canonical SMILES: Cc1cc(c(o1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H5F3O3/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H,11,12)
• InChIKey: NURNFMNHTHXTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(trifluoromethyl)furan-3-carboxylic acid
• IUPAC传统名: 5-methyl-2-(trifluoromethyl)furan-3-carboxylic acid
• 别名: 5-Methyl-2-(trifluoromethyl)-3-furoic acid; 5-Methyl-2-(trifluoroMethyl)furan-3-carboxylic acid

登记号

• CAS号: 17515-74-1
• MDL号: MFCD00275563
• PubChem SID: 162084876
• PubChem CID: 2782183

理论计算性质

• Acid pKa: 4.189836
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.44017562
• LogD (pH = 7.4): -1.2718614
• Log P: 1.7684852
• 摩尔折射率: 36.8285 cm^3
• 极化性: 12.97752 Å^3
• 极化表面积: 50.44 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

• 熔点: 120-122°C

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 97%