2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 291060
• 分子式: C19H21BCl2O2
• 平均质量: 363.08584
• 单一同位素质量: 362.10116567
• SMILES: CC1(C)C(C)(C)OB(c2ccccc2c2cc(C)c(Cl)c(Cl)c2)O1
• Canonical SMILES: Cc1cc(cc(c1Cl)Cl)c1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H21BCl2O2/c1-12-10-13(11-16(21)17(12)22)14-8-6-7-9-15(14)20-23-18(2,3)19(4,5)24-20/h6-11H,1-5H3
• InChIKey: CIJNWHIHKCEGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(3',4'-Dichloro-5'-methyl-[1,1'-biphenyl]-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• CAS号: 942069-71-8
• PubChem SID: 180676591
• PubChem CID: 66570718

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.088
• LogD (pH = 7.4): 7.088
• Log P: 7.088
• 摩尔折射率: 95.5001 cm^3
• 极化性: 40.47432 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%