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

• ChemBase编号: 98828
• 分子式: C12H15BFNO4
• 平均质量: 267.0612032
• 单一同位素质量: 267.10781659
• SMILES: B1(c2cc(c(cc2)F)[N+](=O)[O-])OC(C(O1)(C)C)(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BFNO4/c1-11(2)12(3,4)19-13(18-11)8-5-6-9(14)10(7-8)15(16)17/h5-7H,1-4H3
• InChIKey: QBMHYMHOXGOPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(4-Fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Fluoro-3-nitrobenzeneboronic acid, pinacol ester 95%

登记号

• PubChem SID: 162105276
• PubChem CID: 45933715

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9935
• LogD (pH = 7.4): 3.9935
• Log P: 3.9935
• 摩尔折射率: 63.2542 cm^3
• 极化性: 25.603748 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Keep Cold