2-(3,6-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 99401
• 分子式: C13H17BF2O2
• 平均质量: 254.0806864
• 单一同位素质量: 254.12896662
• SMILES: B1(c2c(ccc(c2C)F)F)OC(C)(C)C(O1)(C)C
• Canonical SMILES: Fc1ccc(c(c1B1OC(C(O1)(C)C)(C)C)C)F
• InChI: InChI=1S/C13H17BF2O2/c1-8-9(15)6-7-10(16)11(8)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
• InChIKey: UDPBNEWJKRXZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(3,6-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2,5-Difluoro-6-methylbenzeneboronic acid, pinacol ester; 2,5-DIFLUORO-6-METHYLPHENYLBORONIC ACID PINACOL ESTER

登记号

• CAS号: 1025707-98-5
• MDL号: MFCD08669571
• PubChem SID: 162085669
• PubChem CID: 16414259

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6466
• LogD (pH = 7.4): 4.6466
• Log P: 4.6466
• 摩尔折射率: 61.1871 cm^3
• 极化性: 25.12747 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

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 98%