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

• ChemBase编号: 40461
• 分子式: C13H7F3N2O
• 平均质量: 264.2026896
• 单一同位素质量: 264.05104751
• SMILES: c1c([nH]c(=O)c(c1C(F)(F)F)C#N)c1ccccc1
• Canonical SMILES: N#Cc1c(=O)[nH]c(cc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H7F3N2O/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)
• InChIKey: OOVASHBTYQTRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• 别名: 6-苯基-3-氰基-4-三氟甲基-吡啶基-2-酮; 1,2-二氢-2-羰基-6-苯基-4-(三氟甲基)3-吡啶甲腈; 1,2-Dihydro-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile; 2-Oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile; 6-Phenyl-3-cyano-4-trifluoromethyl-pyridyl-2-one; 1,2-Dihydro-2-oxo-6-phenyl-4-(trifluoromethyl)3-pyridinecarbonitrile

登记号

• CAS号: 3335-44-2
• MDL号: MFCD00474273
• PubChem SID: 24881139; 162045224
• PubChem CID: 2726227

理论计算性质

• Acid pKa: 4.798187
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1508805
• LogD (pH = 7.4): 0.7998071
• Log P: 1.7344134
• 摩尔折射率: 63.9965 cm^3
• 极化性: 22.457409 Å^3
• 极化表面积: 52.89 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: >300 °C(lit.); 300 - 302 °C; 300-302°C

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): C13H7F3N2O

详细说明

Sigma Aldrich - 586889

包装
1 g in glass bottle