2-(4,4-difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 815706
• 分子式: C12H19BF2O2
• 平均质量: 244.0858664
• 单一同位素质量: 244.14461669
• SMILES: O1B(OC(C1(C)C)(C)C)C1=CCC(CC1)(F)F
• Canonical SMILES: FC1(F)CCC(=CC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BF2O2/c1-10(2)11(3,4)17-13(16-10)9-5-7-12(14,15)8-6-9/h5H,6-8H2,1-4H3
• InChIKey: WSLRIJFIFPFAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(4,4-difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(4,4-difluorocyclohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• CAS号: 1227068-84-9

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9706
• LogD (pH = 7.4): 2.9706
• Log P: 2.9706
• 摩尔折射率: 58.8849 cm^3
• 极化性: 23.948555 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

产品相关信息

• 纯度: 98%