5-methoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile

• ChemBase编号: 39740
• 分子式: C7H6F3N3O
• 平均质量: 205.1372496
• 单一同位素质量: 205.04629649
• SMILES: c1(c(c(n(n1)C)OC)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1c(OC)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C7H6F3N3O/c1-13-6(14-2)4(3-11)5(12-13)7(8,9)10/h1-2H3
• InChIKey: FGQVEXCRWSHQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
• IUPAC传统名: 5-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
• 别名: 5-Methoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile; 4-Cyano-5-methoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole

登记号

• MDL号: MFCD01935988
• PubChem SID: 161003047
• PubChem CID: 2775266

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4525205
• LogD (pH = 7.4): 1.4525206
• Log P: 1.4525206
• 摩尔折射率: 52.0012 cm^3
• 极化性: 14.768902 Å^3
• 极化表面积: 50.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 36 - 37 °C; 36-37°C

安全信息

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

产品相关信息

• 纯度: >95%