5-chloro-6-cyclopropyl-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase编号: 44156
• 分子式: C10H6ClF3N2O
• 平均质量: 262.6156496
• 单一同位素质量: 262.01207516
• SMILES: c1(c(c(nc(c1C#N)O)C1CC1)Cl)C(F)(F)F
• Canonical SMILES: N#Cc1c(O)nc(c(c1C(F)(F)F)Cl)C1CC1
• InChI: InChI=1S/C10H6ClF3N2O/c11-7-6(10(12,13)14)5(3-15)9(17)16-8(7)4-1-2-4/h4H,1-2H2,(H,16,17)
• InChIKey: RFOJMEFNCVUACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-cyclopropyl-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC传统名: 5-chloro-6-cyclopropyl-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile
• 别名: 5-Chloro-6-cyclopropyl-2-hydroxy-4-(trifluoromethyl)nicotinonitrile

登记号

• MDL号: MFCD11553041
• PubChem SID: 162048919
• PubChem CID: 30772155

理论计算性质

• Acid pKa: 9.415014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2955692
• LogD (pH = 7.4): 3.2915075
• Log P: 3.2956214
• 摩尔折射率: 54.6863 cm^3
• 极化性: 19.937113 Å^3
• 极化表面积: 56.91 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: 240 °C; 240°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%