(2,6-dimethoxy-4-methylphenyl)boronic acid

• ChemBase编号: 144070
• 分子式: C9H13BO4
• 平均质量: 196.00812
• 单一同位素质量: 196.0906893
• SMILES: B(c1c(cc(cc1OC)C)OC)(O)O
• Canonical SMILES: COc1cc(C)cc(c1B(O)O)OC
• InChI: InChI=1S/C9H13BO4/c1-6-4-7(13-2)9(10(11)12)8(5-6)14-3/h4-5,11-12H,1-3H3
• InChIKey: KYPCCSCZXRYUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,6-dimethoxy-4-methylphenyl)boronic acid
• IUPAC传统名: 2,6-dimethoxy-4-methylphenylboronic acid
• 别名: (2,6-Dimethoxy-4-methylphenyl)boronic acid; (2,6-dimethoxy-4-methylphenyl)boronic acid

登记号

• CAS号: 176528-19-1
• MDL号: MFCD12198458
• PubChem SID: 162238287
• PubChem CID: 18936507

理论计算性质

• Acid pKa: 8.21867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6007752
• LogD (pH = 7.4): 1.5405056
• Log P: 1.6016
• 摩尔折射率: 48.5711 cm^3
• 极化性: 20.350565 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H13BO4

详细说明

Sigma Aldrich - CBR00317

Other Notes
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