2-bromo-1-(4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 75350
• 分子式: C8H7BrO2
• 平均质量: 215.04398
• 单一同位素质量: 213.96294146
• SMILES: BrCC(=O)c1ccc(cc1)O
• Canonical SMILES: BrCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2
• InChIKey: LJYOFQHKEWTQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-bromo-1-(4-hydroxyphenyl)ethanone
• 别名: 2-Bromo-1-(4-hydroxyphenyl)ethanone; 1-(4-Hydroxyphenyl)-2-bromoethanone; p-Hydroxyphenacyl Bromide; α-Bromo-4'-hydroxyacetophenone; Busan 1130; Busan 90; Butrol 1130; 2-Bromo-4'-hydroxyacetophenone; 2-Bromo-4'-hydroxyacetophenone; 2-Bromo-1-(4-hydroxyphenyl)ethan-1-one; 4-Hydroxyphenacyl bromide; 2-BroMo-1-(4-hydroxyphenyl)ethanone

登记号

• CAS号: 2491-38-5
• MDL号: MFCD00072424
• PubChem SID: 162040268
• PubChem CID: 4964

理论计算性质

• Acid pKa: 7.74239
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9477054
• LogD (pH = 7.4): 1.7887425
• Log P: 1.9501671
• 摩尔折射率: 46.1784 cm^3
• 极化性: 17.463907 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

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Beige Solid
• 熔点: 123-126°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Corrosive/Harmful/Lachrymatory/Keep Cold/Store under Argon

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - B684450

A covalent inhibitor of protein tyrosine phosphatases (PTPs)

参考文献

• Taing, M., et al.: Biochem., 38, 3793 1999, Arabaci, G., et al.: Bioorg. Med. Chem. Lett., 12, 3047 (2002)