methyl 4,5-difluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase编号: 291088
• 分子式: C14H17BF2O4
• 平均质量: 298.0901864
• 单一同位素质量: 298.11879586
• SMILES: O=C(OC)c1cc(F)c(F)cc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: COC(=O)c1cc(F)c(cc1B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C14H17BF2O4/c1-13(2)14(3,4)21-15(20-13)9-7-11(17)10(16)6-8(9)12(18)19-5/h6-7H,1-5H3
• InChIKey: JFKWYMUPUWCUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,5-difluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC传统名: methyl 4,5-difluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• 别名: Methyl 4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

登记号

• CAS号: 1333122-75-0
• PubChem SID: 180676619
• PubChem CID: 46738031

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.327
• LogD (pH = 7.4): 4.327
• Log P: 4.327
• 摩尔折射率: 68.1712 cm^3
• 极化性: 27.872757 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%