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

• ChemBase编号: 291462
• 分子式: C13H17BClFO2
• 平均质量: 270.5352832
• 单一同位素质量: 270.09941608
• SMILES: CC1(C)C(C)(C)OB(c2cc(C)c(Cl)cc2F)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(C)c(cc1F)Cl
• InChI: InChI=1S/C13H17BClFO2/c1-8-6-9(11(16)7-10(8)15)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
• InChIKey: PVVMYHNXKOBQTA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1126320-27-1
• MDL号: MFCD11855985
• PubChem SID: 180676993
• PubChem CID: 46739404

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0251
• LogD (pH = 7.4): 5.0251
• Log P: 5.0251
• 摩尔折射率: 65.7755 cm^3
• 极化性: 27.32288 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: false

分子性质

产品相关信息

• 纯度: 95+%