2-bromo-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-one

• ChemBase编号: 162736
• 分子式: C12H11BrO2
• 平均质量: 267.11854
• 单一同位素质量: 265.99424159
• SMILES: c1(cccc2c1oc(c2)C(=O)CBr)CC
• Canonical SMILES: BrCC(=O)c1cc2c(o1)c(CC)ccc2
• InChI: InChI=1S/C12H11BrO2/c1-2-8-4-3-5-9-6-11(10(14)7-13)15-12(8)9/h3-6H,2,7H2,1H3
• InChIKey: GZVODMPZURRTSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-one
• IUPAC传统名: 2-bromo-1-(7-ethyl-1-benzofuran-2-yl)ethanone
• 别名: 2-Bromo-1-(7-ethyl-2-benzofuranyl)ethanone; 2-Bromoacetyl-7-ethylbenzofuran

登记号

• CAS号: 593266-85-4
• PubChem SID: 162256871
• PubChem CID: 11207867

理论计算性质

• Acid pKa: 13.766477
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.290847
• LogD (pH = 7.4): 3.2908468
• Log P: 3.290847
• 摩尔折射率: 62.5583 cm^3
• 极化性: 24.68772 Å^3
• 极化表面积: 30.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - B679270

Intermediate in the production of Bufuralol Hydrochloride