[(1E)-3-phenylprop-1-en-1-yl]boronic acid

• ChemBase编号: 142144
• 分子式: C9H11BO2
• 平均质量: 161.99344
• 单一同位素质量: 162.08520999
• SMILES: B(/C=C/Cc1ccccc1)(O)O
• Canonical SMILES: OB(/C=C/Cc1ccccc1)O
• InChI: InChI=1S/C9H11BO2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-6,8,11-12H,7H2/b8-4+
• InChIKey: GMGWFDHLFMBIDS-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: [(1E)-3-phenylprop-1-en-1-yl]boronic acid
• IUPAC传统名: (1E)-3-phenylprop-1-en-1-ylboronic acid
• 别名: 反式-3-苯基丙烯-1-基-硼酸; 反式-3-苯基-1-丙烯基-1-硼酸; trans-3-phenylpropen-1-yl-boronic acid; trans-3-Phenyl-1-propen-1-ylboronic acid

登记号

• CAS号: 129423-29-6
• MDL号: MFCD06202527
• PubChem SID: 24883207; 162236374
• PubChem CID: 11041016

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5234
• LogD (pH = 7.4): 2.5234
• Log P: 2.5234
• 摩尔折射率: 44.981 cm^3
• 极化性: 18.846685 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95%
• Empirical Formula (Hill Notation): C9H11BO2

详细说明

Sigma Aldrich - 642606

Other Notes
含有不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant involved in:
• Carbonylative arylation of allenols1
• Oxidative cross-coupling with (trifluoromethyl)trimethylsilane2
• Suzuki-Miyaura coupling reactions3,4
• three-component reductive coupling with alkynes5
• Enantioselective conjugation to vinyl 2-pyridylsulfones6