1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 41610
• 分子式: C12H9F3N2O2
• 平均质量: 270.2072696
• 单一同位素质量: 270.0616122
• SMILES: c1(c(c(n(n1)C)Oc1ccccc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Oc2ccccc2)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H9F3N2O2/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-7H,1H3
• InChIKey: JDLPKSIFGPLXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• 别名: 1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde; 1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 97%

登记号

• CAS号: 109925-42-0
• MDL号: MFCD01936001
• PubChem SID: 162046373
• PubChem CID: 2775493

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.966885
• LogD (pH = 7.4): 2.9668853
• Log P: 2.9668853
• 摩尔折射率: 72.6412 cm^3
• 极化性: 22.385948 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 65 - 67 °C; 65-67°C

安全信息

• 保存注意事项: Harmful; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 97%