[(E)-2-(3-fluorophenyl)ethenyl]boronic acid

• ChemBase编号: 142226
• 分子式: C8H8BFO2
• 平均质量: 165.9573232
• 单一同位素质量: 166.06013812
• SMILES: B(/C=C/c1cccc(c1)F)(O)O
• Canonical SMILES: OB(/C=C/c1cccc(c1)F)O
• InChI: InChI=1S/C8H8BFO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,11-12H/b5-4+
• InChIKey: ONXKUGHKGCSZJO-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: [(E)-2-(3-fluorophenyl)ethenyl]boronic acid
• IUPAC传统名: (E)-2-(3-fluorophenyl)ethenylboronic acid
• 别名: 反式-2-(3-氟苯基)乙烯基硼酸; TRANS-2-(3-FLUOROPHENYL)VINYLBORONIC ACID; (E)-2-(3-Fluorophenyl)ethenylboronic acid; trans-2-(3-Fluorophenyl)vinylboronic acid

登记号

• CAS号: 849062-22-2
• MDL号: MFCD06008297
• PubChem SID: 24882901; 162236456
• PubChem CID: 16217749

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5146794
• LogD (pH = 7.4): 2.5130613
• Log P: 2.5147
• 摩尔折射率: 40.5964 cm^3
• 极化性: 16.72874 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.820095

分子性质

理化性质

• 熔点: 184-186 °C(lit.)

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C8H8FBO2

详细说明

Sigma Aldrich - 637971

包装
1, 5 g in glass bottle
Application
Reactant for:
• Enantioselective diastereoselective synthesis of tetracyclins via metal-catalyzed ring opening of meso-oxabicyclic alkenes followed by hydrogenation and Friedel-Crafts alkylation1
• Palladium-catalyzed Suzuki-Miyaura coupling reactions2
• Preparation of anticonvulsant agents3
• Preparation of piperazinyl pyrimidylhydroxamic acid deriatives as histone deacetylase inhibitors and antitumor agents4
• Preparation of ethyl-substituted conjugated dienoates and dienones by stereoselective Suzuki cross-coupling5