5-bromo-2-(trifluoromethyl)pyridine-4-carbaldehyde

• ChemBase编号: 803039
• 分子式: C7H3BrF3NO
• 平均质量: 254.0040296
• 单一同位素质量: 252.93501038
• SMILES: n1c(cc(c(c1)Br)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cc(ncc1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO/c8-5-2-12-6(7(9,10)11)1-4(5)3-13/h1-3H
• InChIKey: XCBNWMWTBYJFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-2-(trifluoromethyl)pyridine-4-carbaldehyde
• IUPAC传统名: 5-bromo-2-(trifluoromethyl)pyridine-4-carbaldehyde
• 别名: 5-BROMO-2-TRIFLUOROMETHYL-PYRIDINE-4-CARBALDEHYDE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5005271
• LogD (pH = 7.4): 2.5005271
• Log P: 2.5005271
• 摩尔折射率: 43.7096 cm^3
• 极化性: 15.924273 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%