{2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol

• ChemBase编号: 100273
• 分子式: C12H11F3N2O
• 平均质量: 256.2237496
• 单一同位素质量: 256.08234764
• SMILES: OCc1c(cccc1)c1cc(nn1C)C(F)(F)F
• Canonical SMILES: OCc1ccccc1c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-6,18H,7H2,1H3
• InChIKey: HLMRFDCLSUXVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol
• IUPAC传统名: {2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl}methanol
• 别名: {2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol; {2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol; 2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzyl alcohol 97%

登记号

• CAS号: 892502-29-3
• MDL号: MFCD09817511
• PubChem SID: 162086289
• PubChem CID: 24229659

理论计算性质

• Acid pKa: 15.113767
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4646804
• LogD (pH = 7.4): 2.4646814
• Log P: 2.4646814
• 摩尔折射率: 72.3927 cm^3
• 极化性: 23.332586 Å^3
• 极化表面积: 38.05 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: 42.5-44°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%