1-(1-benzofuran-2-yl)-2-bromoethan-1-one

• ChemBase编号: 22194
• 分子式: C10H7BrO2
• 平均质量: 239.06538
• 单一同位素质量: 237.96294146
• SMILES: c1ccc2c(c1)cc(o2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C10H7BrO2/c11-6-8(12)10-5-7-3-1-2-4-9(7)13-10/h1-5H,6H2
• InChIKey: NVRNCBWTEDOAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzofuran-2-yl)-2-bromoethan-1-one
• IUPAC传统名: 1-(1-benzofuran-2-yl)-2-bromoethanone
• 别名: 2-(溴乙酰基)苯并呋喃; 2-(2-Bromoacetyl)benzo[b]furan; 1-(1-Benzofuran-2-yl)-2-bromoethan-1-one; 1-(Benzo[b]furan-2-yl)-2-bromoethan-1-one; 1-(1-Benzofuran-2-yl)-2-bromoethan-1-one; 1-(1-Benzofuran-2-yl)-2-bromoethanone; 1-(2-Benzofuryl)-2-bromo-1-ethanone; 1-(Benzofuran-2-yl)-2-bromoethanone; 1-Benzo[b]furan-2-yl-2-bromoethanone; 2-(2-Bromoacetyl)benzofuran; 2-(Bromoacetyl)benzo[b]furan; 2-Benzofuranyl bromomethyl ketone; 2-Benzofuryl bromomethyl ketone; 2-(Bromoacetyl)benzofuran; 1-Benzofuran-2-yl-2-bromo-ethanone

登记号

• CAS号: 23489-36-3
• MDL号: MFCD00176644
• PubChem SID: 160985501
• PubChem CID: 2735451

理论计算性质

• Acid pKa: 13.643882
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.332857
• LogD (pH = 7.4): 2.3328567
• Log P: 2.332857
• 摩尔折射率: 52.9161 cm^3
• 极化性: 21.11348 Å^3
• 极化表面积: 30.21 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: 166 - 168°C; 86-90 °C; 86-90°C
• 疏水性(logP): 2.394

安全信息

• 保存注意事项: Corrosive; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261
• 德国WGK号: 2
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-34
• 安全公开号: 26-36/37/39-45
• TSCA收录: false
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 3

产品相关信息

• 纯度: 90%; 95%; 97%
• Empirical Formula (Hill Notation): C10H7BrO2

详细说明

Sigma Aldrich - 715670

包装
1 g in glass bottle
Application
Reactant for:
• Eschenmoser coupling reaction1
• Preparation of β-oxo sulfones as substrates for stereoselective Michael addition/cross-benzoin cascade reactions2
• Preparation of thienylpyrazole-based thiazoles and pyrazolines as antimicrobial, antioxidant, anti-inflammatory, and analgesic agents3
• Preparation of isatin-(benzofuryl-thiazolyl)-hydrazones by cyclocondensation with isatin-thiosemicarbazones under microwave irradiation as antimicrobial agents4
• Synthesis of 2-naphthyl ethers as a protective agent against DNA damage induced by bleomycin-iron5
• Asymmetric synthesis of β-dialkylamino alcohols by Ru-catalyzed transfer hydrogenation of α-dialkylamino ketones6