2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

• ChemBase编号: 99443
• 分子式: C13H16BFO4
• 平均质量: 266.0731432
• 单一同位素质量: 266.11256761
• SMILES: O1B(c2ccc(c(c2)F)C(=O)O)OC(C1(C)C)(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BFO4/c1-12(2)13(3,4)19-14(18-12)8-5-6-9(11(16)17)10(15)7-8/h5-7H,1-4H3,(H,16,17)
• InChIKey: BZWWFDHWZHGLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• IUPAC传统名: 2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• 别名: 4-羧基-3-氟苯硼酸频哪酯; 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid; 4-Carboxy-3-fluorobenzeneboronic acid, pinacol ester 98%; 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid; 4-Carboxy-3-fluorophenylboronic acid pinacol ester; 4-Carboxy-3-fluorobenzeneboronic acid pinacol ester

登记号

• CAS号: 867256-77-7
• MDL号: MFCD09027284
• PubChem SID: 162085708
• PubChem CID: 44717665

理论计算性质

• Acid pKa: 2.8124132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90931785
• LogD (pH = 7.4): -0.074447766
• Log P: 3.5558
• 摩尔折射率: 63.1857 cm^3
• 极化性: 26.047518 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 289-295°C; 289-295°C

安全信息

• 保存注意事项: Irritant/Keep Cold
• TSCA收录: 否

产品相关信息

• 纯度: 98%