6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 40781
• 分子式: C8H5F3N2O
• 平均质量: 202.1333096
• 单一同位素质量: 202.03539745
• SMILES: c1(c(cc([nH]c1=O)C)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1c(cc([nH]c1=O)C)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
• InChIKey: IMPQPQKUDMOZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• 别名: 6-甲基-3-氰基-4-三氟甲基-吡啶基-2-酮; 6-甲基-3-氰基-4-三氟甲基-2-羟基吡啶; 2-Hydroxy-6-methyl-4-(trifluoromethyl)nicotinonitrile; 3-Cyano-6-methyl-4-(trifluoromethyl)pyridin-2(1H)-one; 6-Methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile; 6-Methyl-3-cyano-4-trifluoromethyl-pyridyl-2-one; 1-2-Dihydro-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinecarbonitrile

登记号

• CAS号: 654-49-9
• MDL号: MFCD01314908
• PubChem SID: 162045544; 24881137
• PubChem CID: 247440

理论计算性质

• Acid pKa: 5.4373455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.35884112
• LogD (pH = 7.4): -0.26943284
• Log P: 0.6385816
• 摩尔折射率: 44.1325 cm^3
• 极化性: 14.896287 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 232 - 234 °C; 232-234°C; 233-237 °C(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: >95%; 97%
• Empirical Formula (Hill Notation): C8H5F3N2O

详细说明

Sigma Aldrich - 586862

包装
5 g in glass bottle