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

• ChemBase编号: 75155
• 分子式: C15H21BO5
• 平均质量: 292.13524
• 单一同位素质量: 292.14820417
• SMILES: B1(c2cc(c(cc2)OC(=O)C)OC)OC(C)(C)C(O1)(C)C
• Canonical SMILES: COc1cc(ccc1OC(=O)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BO5/c1-10(17)19-12-8-7-11(9-13(12)18-6)16-20-14(2,3)15(4,5)21-16/h7-9H,1-6H3
• InChIKey: SQWMSVLBTLTANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• IUPAC传统名: 2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• 别名: 醋酸-2-甲氧基-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-3-甲氧基苯硼酸频哪醇酯; 2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate; 2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate; 4-Acetoxy-3-methoxyphenylboronic acid pinacol ester

登记号

• CAS号: 811841-45-9
• MDL号: MFCD03789257
• PubChem SID: 24881512; 162040073
• PubChem CID: 2773975

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1466
• LogD (pH = 7.4): 3.1466
• Log P: 3.1466
• 摩尔折射率: 73.3087 cm^3
• 极化性: 30.955648 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 132-136 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C15H21BO5

详细说明

Sigma Aldrich - 594474

包装
1, 5 g in glass bottle