4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate

• ChemBase编号: 75175
• 分子式: C14H19BO4
• 平均质量: 262.10926
• 单一同位素质量: 262.13763949
• SMILES: O=C(Oc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO4/c1-10(16)17-12-8-6-11(7-9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
• InChIKey: KHBAJCWEQNVCSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• 别名: 4-(甲氧羰基) 苯硼酸频哪酯; 醋酸-4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯酯; 4-乙酰氧基苯硼酸频哪醇酯; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate; 4-(Methoxycarbonyl)phenylboronic acid pinacol ester; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid methyl ester; 4-(Methoxycarbonyl)benzeneboronic acid pinacol ester; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate; 4-Acetoxyphenylboronic acid pinacol ester

登记号

• CAS号: 480424-70-2; 171364-80-0
• MDL号: MFCD03453060; MFCD02179438
• PubChem SID: 162040093; 24880534
• PubChem CID: 2774004

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3993
• LogD (pH = 7.4): 3.3993
• Log P: 3.3993
• 摩尔折射率: 66.8455 cm^3
• 极化性: 28.42526 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 67-71 °C(lit.); 77-81°C

安全信息

• 德国WGK号: 3
• TSCA收录: 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%
• 线性分子式: C6H4OCOCH3BO2C2(CH3)4

详细说明

Sigma Aldrich - 570206

包装
1, 5 g in glass bottle