2-(2,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 245613
• 分子式: C14H21BO2
• 平均质量: 232.12634
• 单一同位素质量: 232.16346031
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H21BO2/c1-10-7-8-11(2)12(9-10)15-16-13(3,4)14(5,6)17-15/h7-9H,1-6H3
• InChIKey: BOEXYCYPLLWKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(2,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(2,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• MDL号: MFCD12405520
• PubChem SID: 164301523
• PubChem CID: 15906197

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8348
• LogD (pH = 7.4): 4.8348
• Log P: 4.8348
• 摩尔折射率: 65.7955 cm^3
• 极化性: 27.547438 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.668

产品相关信息

• 纯度: 95%