[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

• ChemBase编号: 64420
• 分子式: C13H19BO3
• 平均质量: 234.09916
• 单一同位素质量: 234.14272487
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8,15H,9H2,1-4H3
• InChIKey: ZEWWJJQAFTXUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• IUPAC传统名: [3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• 别名: 3-羟甲基苯基硼酸频哪醇酯; 3-(羟甲基)苯硼酸频哪醇酯; 3-(Hydroxymethyl)phenylboronic acid pinacol ester; [3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol; 3-(Hydroxymethyl)benzeneboronic acid, pinacol ester 97%; 3-(Hydroxymethyl)phenylboronic acid pinacol ester; 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl alcohol; 3-(Hydroxymethyl)benzeneboronic acid pinacol ester; (3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol

登记号

• CAS号: 443776-76-9
• MDL号: MFCD09266196
• PubChem SID: 162030159
• PubChem CID: 44118236

理论计算性质

• Acid pKa: 14.840971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0651
• LogD (pH = 7.4): 3.0651
• Log P: 3.0651
• 摩尔折射率: 62.529 cm^3
• 极化性: 26.453642 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 42-46 °C
• 闪点: >110 °C; >230 °F

安全信息

• 保存注意事项: IRRITANT; Irritant
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: 96%; 98%
• Empirical Formula (Hill Notation): C13H19BO3

详细说明

Sigma Aldrich - 703001

包装
1, 5 g in glass bottle