2-[2-(benzyloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 64993
• 分子式: C19H23BO3
• 平均质量: 310.19512
• 单一同位素质量: 310.174025
• SMILES: c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)OCc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C19H23BO3/c1-18(2)19(3,4)23-20(22-18)16-12-8-9-13-17(16)21-14-15-10-6-5-7-11-15/h5-13H,14H2,1-4H3
• InChIKey: OYMQYMSYMNEKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(benzyloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[2-(benzyloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(2-苄氧基苯基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 2-苄氧基苯硼酸频哪醇酯; 2-Benzyloxyphenylboronic acid pinacol ester; 2-BENZYLOXYPHENYLBORONIC ACID, PINACOL ESTER; 2-Benzyloxyphenylboronic acid pinacol ester; 2-(2-Benzyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(Benzyloxy)phenylboronic acid pinacol ester

登记号

• CAS号: 1027757-13-6
• MDL号: MFCD03001334
• PubChem SID: 162030732; 24881491
• PubChem CID: 3525007

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4243
• LogD (pH = 7.4): 5.4243
• Log P: 5.4243
• 摩尔折射率: 86.7889 cm^3
• 极化性: 36.1306 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 100-104 °C(lit.)

安全信息

• 保存注意事项: IRRITANT
• 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): C19H23BO3

详细说明

Sigma Aldrich - 594245

包装
5 g in glass bottle