(4-methoxy-2,6-dimethylphenyl)boronic acid

• ChemBase编号: 32879
• 分子式: C9H13BO3
• 平均质量: 180.00872
• 单一同位素质量: 180.09577468
• SMILES: c1(c(cc(cc1C)OC)C)B(O)O
• Canonical SMILES: COc1cc(C)c(c(c1)C)B(O)O
• InChI: InChI=1S/C9H13BO3/c1-6-4-8(13-3)5-7(2)9(6)10(11)12/h4-5,11-12H,1-3H3
• InChIKey: UOSSBXMFWPYHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methoxy-2,6-dimethylphenyl)boronic acid
• IUPAC传统名: 4-methoxy-2,6-dimethylphenylboronic acid
• 别名: 4-Borono-3,5-dimethylanisole; 2-Borono-5-methoxy-m-xylene; 2,6-Dimethyl-4-methoxybenzeneboronic acid; (4-methoxy-2,6-dimethylphenyl)boronic acid; (2,6-DIMETHYL-4-METHOXYPHENYL)BORONIC ACID; 4-Methoxy-2,6-dimethylphenylboronic acid

登记号

• CAS号: 361543-99-9
• MDL号: MFCD03452755
• PubChem SID: 160996186
• PubChem CID: 3716303

理论计算性质

• Acid pKa: 9.019329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3213694
• LogD (pH = 7.4): 2.3112447
• Log P: 2.3215
• 摩尔折射率: 47.1491 cm^3
• 极化性: 19.579369 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%