(4-cyano-2-methylphenyl)boronic acid

• ChemBase编号: 141361
• 分子式: C8H8BNO2
• 平均质量: 160.96562
• 单一同位素质量: 161.0648089
• SMILES: B(c1ccc(cc1C)C#N)(O)O
• Canonical SMILES: N#Cc1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C8H8BNO2/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,11-12H,1H3
• InChIKey: RGCVYEOTYJCNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-cyano-2-methylphenyl)boronic acid
• IUPAC传统名: 4-cyano-2-methylphenylboronic acid
• 别名: 2-甲基-4-氰基苯硼酸; (4-Cyano-2-methylphenyl)boronic acid; 2-Methyl-4-cyanophenylboronic acid; 2-METHYL-4-CYANOPHENYLBORONIC ACID

登记号

• CAS号: 313546-18-8
• MDL号: MFCD09750473
• PubChem SID: 24885836; 162235595
• PubChem CID: 16218401

理论计算性质

• Acid pKa: 8.722632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9217414
• LogD (pH = 7.4): 1.9019226
• Log P: 1.922
• 摩尔折射率: 41.3663 cm^3
• 极化性: 17.127188 Å^3
• 极化表面积: 64.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 287-305 °C

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: ≥95%; 98%
• Empirical Formula (Hill Notation): C8H8BNO2

详细说明

Sigma Aldrich - 685194

General description
可能含不定量的酸酐。
包装
1, 5 g in glass bottle
Application
Reactant involved in:
• Reactions with (cyanomethylphenyl)boronic acid1
• Synthesis of oligo-boronic acid receptors with improved structural and electronic properties2
• Syntesis of aminoalkoxybiphenylnitriles for use as histamine-3 receptor ligands3