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

• ChemBase编号: 12392
• 分子式: C13H17BO4
• 平均质量: 248.08268
• 单一同位素质量: 248.12198942
• SMILES: c1c(ccc(c1)B1OC(C(O1)(C)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
• InChIKey: IYDKBQIEOBXLTP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 180516-87-4
• MDL号: MFCD01863710
• PubChem SID: 24873696; 160975699
• PubChem CID: 2734621

理论计算性质

• Acid pKa: 3.5736194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4923793
• LogD (pH = 7.4): -0.030371195
• Log P: 3.4163
• 摩尔折射率: 62.9693 cm^3
• 极化性: 26.329058 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: 227-231°C; 228-231 °C(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• 德国WGK号: 3
• TSCA收录: false; 否
• 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 - 513490

包装
5 g in glass bottle