5-(2-bromo-4-methylphenyl)furan-2-carbaldehyde

• ChemBase编号: 311235
• 分子式: C12H9BrO2
• 平均质量: 265.10266
• 单一同位素质量: 263.97859153
• SMILES: c1(c2c(cc(cc2)C)Br)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1Br)C
• InChI: InChI=1S/C12H9BrO2/c1-8-2-4-10(11(13)6-8)12-5-3-9(7-14)15-12/h2-7H,1H3
• InChIKey: JRJUEVPOZMWWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-bromo-4-methylphenyl)furan-2-carbaldehyde
• IUPAC传统名: 5-(2-bromo-4-methylphenyl)furan-2-carbaldehyde
• 别名: 5-(2-bromo-4-methylphenyl)-2-furaldehyde

登记号

• CAS号: 359810-48-3
• MDL号: MFCD01590312

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5953953
• LogD (pH = 7.4): 3.5953953
• Log P: 3.5953953
• 摩尔折射率: 62.7106 cm^3
• 极化性: 24.52974 Å^3
• 极化表面积: 30.21 Å^2