3-[5-hydroxy-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase编号: 30055
• 分子式: C11H7F3N2O3
• 平均质量: 272.1800896
• 单一同位素质量: 272.04087675
• SMILES: n1c(cc(n1c1cc(C(=O)O)ccc1)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1)n1nc(cc1O)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O3/c12-11(13,14)8-5-9(17)16(15-8)7-3-1-2-6(4-7)10(18)19/h1-5,17H,(H,18,19)
• InChIKey: MVQFSHMCHSWYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-hydroxy-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC传统名: 3-[5-hydroxy-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
• 别名: 3-(5-Hydroxy-3-trifluoromethyl-pyrazol-1-yl)-benzoic acid

登记号

• MDL号: MFCD01158707
• PubChem SID: 160993362
• PubChem CID: 1104311

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0926844
• LogD (pH = 7.4): -1.6281615
• Log P: 2.7660718
• 摩尔折射率: 58.5118 cm^3
• 极化性: 21.686043 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.926328

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false