6-fluoro-5-methylpyridine-3-carbaldehyde

• ChemBase编号: 98178
• 分子式: C7H6FNO
• 平均质量: 139.1270432
• 单一同位素质量: 139.04334204
• SMILES: n1c(c(cc(c1)C=O)C)F
• Canonical SMILES: O=Cc1cnc(c(c1)C)F
• InChI: InChI=1S/C7H6FNO/c1-5-2-6(4-10)3-9-7(5)8/h2-4H,1H3
• InChIKey: UVVYTZWQLUZGIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-5-methylpyridine-3-carbaldehyde
• IUPAC传统名: 6-fluoro-5-methylpyridine-3-carbaldehyde
• 别名: 6-Fluoro-5-methylpyridine-3-carboxaldehyde; 2-Fluoro-5-formyl-3-methylpyridine; 6-Fluoro-5-methylnicotinaldehyde

登记号

• CAS号: 884495-04-9
• MDL号: MFCD06659485
• PubChem SID: 162084635
• PubChem CID: 44754827

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5181297
• LogD (pH = 7.4): 1.5181297
• Log P: 1.5181297
• 摩尔折射率: 36.7574 cm^3
• 极化性: 12.815456 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon