3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase编号: 264418
• 分子式: C15H12F3NO2
• 平均质量: 295.2564896
• 单一同位素质量: 295.08201329
• SMILES: C(c1cc(NC(=O)c2cc(c(cc2)C)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO2/c1-9-5-6-10(7-13(9)20)14(21)19-12-4-2-3-11(8-12)15(16,17)18/h2-8,20H,1H3,(H,19,21)
• InChIKey: GIHYBCOTAXOHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC传统名: 3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• 别名: 3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

登记号

• MDL号: MFCD13368215
• PubChem SID: 164320328
• PubChem CID: 28391880

理论计算性质

• Acid pKa: 9.151285
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.152739
• LogD (pH = 7.4): 4.1452513
• Log P: 4.1528354
• 摩尔折射率: 74.5873 cm^3
• 极化性: 26.402262 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 171°C
• 疏水性(logP): 4.105

产品相关信息

• 纯度: 95%