2-bromo-1-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 75365
• 分子式: C8H7BrO2
• 平均质量: 215.04398
• 单一同位素质量: 213.96294146
• SMILES: O=C(c1cccc(c1)O)CBr
• Canonical SMILES: BrCC(=O)c1cccc(c1)O
• InChI: InChI=1S/C8H7BrO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,10H,5H2
• InChIKey: IEPSGFQQGKPTPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-bromo-1-(3-hydroxyphenyl)ethanone
• 别名: 2-溴-3′-羟基苯乙酮; 2-Bromo-3'-hydroxyacetophenone; 2-Bromo-1-(3-hydroxyphenyl)ethan-1-one; 3-(Bromoacetyl)phenol; 3-Hydroxyphenacyl bromide 96%; 2-Bromo-1-(3-hydroxyphenyl)ethanone; 3-Hydroxyphenacyl bromide; m-Bromoacetylphenol; 2-Bromo-3'-hydroxyacetophenone; 2-Bromo-3′-hydroxyacetophenone

登记号

• CAS号: 2491-37-4
• MDL号: MFCD05664326
• PubChem SID: 162040283; 24881530
• PubChem CID: 6917206

理论计算性质

• LogD (pH = 5.5): 1.9499917
• LogD (pH = 7.4): 1.9364581
• Log P: 1.9501671
• 摩尔折射率: 46.1784 cm^3
• 极化性: 17.464453 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.891029
• 质子受体: 2
• 质子供体: 1

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 69-72°C; 70-74 °C(lit.)

安全信息

• 保存注意事项: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3263
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 22-34-43
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H314-H317
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2

产品相关信息

• Empirical Formula (Hill Notation): C8H7BrO2

详细说明

Sigma Aldrich - 594709

包装
1, 5 g in glass bottle
Application
Reactant involved in the synthesis of:
• Pyrrole-3-carboxylic acids1
• N-aryl-N-thiazolyl compounds via the Hantzsch reaction2
• Disubstituted oxadiazolylindole derivatives with antiinflammatory, analgesic and nitric oxide releasing activity3
• Anilino-aryl-thiazoles with inhibitory activity toward valosin-containing proteins4
• Tyrosine kinase erythropoietin inhibitors5
• E. coli methionine aminopeptidase inhibitors6