2-bromo-1-(2,5-dimethylthiophen-3-yl)ethan-1-one

• ChemBase编号: 269536
• 分子式: C8H9BrOS
• 平均质量: 233.12546
• 单一同位素质量: 231.95574791
• SMILES: c1(c(sc(c1)C)C)C(=O)CBr
• Canonical SMILES: Cc1sc(cc1C(=O)CBr)C
• InChI: InChI=1S/C8H9BrOS/c1-5-3-7(6(2)11-5)8(10)4-9/h3H,4H2,1-2H3
• InChIKey: KDTVMNGHHHHLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(2,5-dimethylthiophen-3-yl)ethan-1-one
• IUPAC传统名: 2-bromo-1-(2,5-dimethylthiophen-3-yl)ethanone
• 别名: 2-bromo-1-(2,5-dimethylthiophen-3-yl)ethan-1-one

登记号

• MDL号: MFCD11103554
• PubChem SID: 164325446
• PubChem CID: 11241770

理论计算性质

• Acid pKa: 15.209371
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.325896
• LogD (pH = 7.4): 3.325896
• Log P: 3.325896
• 摩尔折射率: 51.4159 cm^3
• 极化性: 19.075193 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.609

产品相关信息

• 纯度: 95%