2-bromo-1-(3-methyl-1-benzothiophen-2-yl)ethan-1-one

• ChemBase编号: 22205
• 分子式: C11H9BrOS
• 平均质量: 269.15756
• 单一同位素质量: 267.95574791
• SMILES: c1ccc2c(c1)c(c(s2)C(=O)CBr)C
• Canonical SMILES: BrCC(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C11H9BrOS/c1-7-8-4-2-3-5-10(8)14-11(7)9(13)6-12/h2-5H,6H2,1H3
• InChIKey: PIQSJBQPXDKSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(3-methyl-1-benzothiophen-2-yl)ethan-1-one
• IUPAC传统名: 2-bromo-1-(3-methyl-1-benzothiophen-2-yl)ethanone
• 别名: 2-bromo-1-(3-methyl-1-benzothien-2-yl)ethanone; 2-Bromo-1-(3-methylbenzo[b]thiophen-2-yl)ethan-1-one; 2-(Bromoacetyl)-3-methylbenzo[b]thiophene; 2-Bromo-1-(3-methylbenzo[b]thiophen-2-yl)-ethan-1-one; 2-bromo-1-(3-methylbenzo[b]thiophen-2-yl)ethan-1-one

登记号

• CAS号: 118337-33-0
• MDL号: MFCD00173793
• PubChem SID: 160985512
• PubChem CID: 2779871

理论计算性质

• Acid pKa: 14.485117
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.775618
• LogD (pH = 7.4): 3.775618
• Log P: 3.775618
• 摩尔折射率: 62.3629 cm^3
• 极化性: 24.639126 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

• 熔点: 133 - 135°C
• 疏水性(logP): 3.493

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%