3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

• ChemBase编号: 64128
• 分子式: C13H17BO4
• 平均质量: 248.08268
• 单一同位素质量: 248.12198942
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
• InChIKey: OPWAPCOSDAFWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• IUPAC传统名: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• 别名: 3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯甲酸; 3-羧基苯硼酸频哪醇酯; 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid; 3-Carboxybenzeneboronic acid, pinacol ester; 3-Carboxyphenylboronic acid pinacol ester; 3-Carboxyphenylboronic acid, pinacol ester; 3-Carboxyphenylboronic acid pinacol ester

登记号

• CAS号: 269409-73-6
• MDL号: MFCD03411930
• PubChem SID: 162029867; 24880753
• PubChem CID: 2734653

理论计算性质

• Acid pKa: 3.9639559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8708959
• LogD (pH = 7.4): 0.17569421
• Log P: 3.4163
• 摩尔折射率: 62.9693 cm^3
• 极化性: 26.328117 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 206-210 °C(lit.); 206-210°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon/Keep Cold
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C13H17BO4

详细说明

Sigma Aldrich - 574694

包装
1, 5 g in glass bottle