4-bromo-1-(3,4-dimethylphenyl)butan-1-one

• ChemBase编号: 84559
• 分子式: C12H15BrO
• 平均质量: 255.1509
• 单一同位素质量: 254.0306271
• SMILES: O=C(c1cc(c(cc1)C)C)CCCBr
• Canonical SMILES: BrCCCC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H15BrO/c1-9-5-6-11(8-10(9)2)12(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: KJAHFTGHLQRZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-1-(3,4-dimethylphenyl)butan-1-one
• IUPAC传统名: 4-bromo-1-(3,4-dimethylphenyl)butan-1-one
• 别名: 4-bromo-1-(3,4-dimethylphenyl)butan-1-one

登记号

• CAS号: 175204-93-0
• MDL号: MFCD00277684
• PubChem SID: 162071675
• PubChem CID: 2782213

理论计算性质

• Acid pKa: 16.493279
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8062491
• LogD (pH = 7.4): 3.8062491
• Log P: 3.8062491
• 摩尔折射率: 63.7343 cm^3
• 极化性: 23.903757 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true