benzyl 4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate

• ChemBase编号: 78308
• 分子式: C19H20BClO4
• 平均质量: 358.6237
• 单一同位素质量: 358.1143172
• SMILES: O(C(=O)c1cc(c(cc1)Cl)B1OCC(CO1)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)B1OCC(CO1)(C)C)Cl)OCc1ccccc1
• InChI: InChI=1S/C19H20BClO4/c1-19(2)12-24-20(25-13-19)16-10-15(8-9-17(16)21)18(22)23-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3
• InChIKey: PTWIOVJHQURFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
• IUPAC传统名: benzyl 4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
• 别名: Benzyl 4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate; 5-[(Benzyloxy)carbonyl]-2-chlorobenzeneboronic acid, neopentyl glycol ester

登记号

• PubChem SID: 162104427
• PubChem CID: 51341961

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.52
• LogD (pH = 7.4): 6.52
• Log P: 6.52
• 摩尔折射率: 92.6665 cm^3
• 极化性: 38.049084 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant/Store under Argon