2-[2-(3-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 296614
• 分子式: C14H20BClO2
• 平均质量: 266.5714
• 单一同位素质量: 266.12448796
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCc1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)CCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BClO2/c1-13(2)14(3,4)18-15(17-13)9-8-11-6-5-7-12(16)10-11/h5-7,10H,8-9H2,1-4H3
• InChIKey: WZAJMSPJXKZSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[2-(3-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(3-氯苯)乙基硼酸频哪醇酯; 2-[2-(3-Chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(3-Chlorophenyl)ethylboronic acid pinacol ester

登记号

• MDL号: MFCD12546188
• PubChem SID: 180682145
• PubChem CID: 73995113

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7704
• LogD (pH = 7.4): 4.7704
• Log P: 4.7704
• 摩尔折射率: 70.1199 cm^3
• 极化性: 29.483236 Å^3
• 极化表面积: 18.46 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

• 折射率: 1.4965

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 97%