2-(5-chloro-2-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 241928
• 分子式: C15H20BClO2
• 平均质量: 278.5821
• 单一同位素质量: 278.12448796
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(C2CC2)ccc(c1)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(Cl)ccc1C1CC1
• InChI: InChI=1S/C15H20BClO2/c1-14(2)15(3,4)19-16(18-14)13-9-11(17)7-8-12(13)10-5-6-10/h7-10H,5-6H2,1-4H3
• InChIKey: MMIBKEZCCKOPLS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18730629
• PubChem SID: 164297838
• PubChem CID: 60150199

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1084
• LogD (pH = 7.4): 5.1084
• Log P: 5.1084
• 摩尔折射率: 72.9065 cm^3
• 极化性: 30.574802 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.326

产品相关信息

• 纯度: 95%