4-bromo-5-[(4-methylphenyl)sulfanyl]furan-2-carbaldehyde

• ChemBase编号: 311747
• 分子式: C12H9BrO2S
• 平均质量: 297.16766
• 单一同位素质量: 295.95066253
• SMILES: c1(c(cc(o1)C=O)Br)Sc1ccc(cc1)C
• Canonical SMILES: O=Cc1cc(c(o1)Sc1ccc(cc1)C)Br
• InChI: InChI=1S/C12H9BrO2S/c1-8-2-4-10(5-3-8)16-12-11(13)6-9(7-14)15-12/h2-7H,1H3
• InChIKey: DISPPBMPQGHDDM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 597545-05-6
• MDL号: MFCD03762927

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.306209
• LogD (pH = 7.4): 4.306209
• Log P: 4.306209
• 摩尔折射率: 69.6343 cm^3
• 极化性: 26.317804 Å^3
• 极化表面积: 30.21 Å^2