2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzaldehyde

• ChemBase编号: 100264
• 分子式: C12H9F3N2O
• 平均质量: 254.2078696
• 单一同位素质量: 254.06669758
• SMILES: n1c(cc(c2c(cccc2)C=O)n1C)C(F)(F)F
• Canonical SMILES: O=Cc1ccccc1c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-7H,1H3
• InChIKey: STBRCNYURIXHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzaldehyde
• IUPAC传统名: 2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzaldehyde
• 别名: 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzaldehyde; 5-(2-Formylphenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole; 2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzaldehyde 97%

登记号

• CAS号: 898289-61-7
• MDL号: MFCD09817510
• PubChem SID: 162086365
• PubChem CID: 24229657

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9445326
• LogD (pH = 7.4): 2.9445336
• Log P: 2.9445336
• 摩尔折射率: 72.1608 cm^3
• 极化性: 22.789042 Å^3
• 极化表面积: 34.89 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: 76.5-79.5°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon

产品相关信息

• 纯度: 97%