tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl carbonate

• ChemBase编号: 75147
• 分子式: C17H25BO5
• 平均质量: 320.1884
• 单一同位素质量: 320.1795043
• SMILES: O(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Oc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BO5/c1-15(2,3)21-14(19)20-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3
• InChIKey: JUKMJUAVZLWOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl carbonate
• IUPAC传统名: tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl carbonate
• 别名: 4-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)苯基碳酸叔丁酯; 4-(叔丁氧羰氧基)苯硼酸频哪醇酯; tert-Butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl carbonate; tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl Carbonate; 4-(tert-Butoxycarbonyloxy)phenylboronic acid pinacol ester

登记号

• CAS号: 480438-75-3
• MDL号: MFCD03427275
• PubChem SID: 162040065; 24880267
• PubChem CID: 2773956

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8584
• LogD (pH = 7.4): 4.8584
• Log P: 4.8584
• 摩尔折射率: 82.2747 cm^3
• 极化性: 34.644264 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 107-111 °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: 97%
• 线性分子式: C6H4OCOOC(CH3)3C2BO2(CH3)4

详细说明

Sigma Aldrich - 565946

包装
1, 5 g in glass bottle