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

• ChemBase编号: 101396
• 分子式: C19H23BO3
• 平均质量: 310.19512
• 单一同位素质量: 310.174025
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(COc2ccccc2)cccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1COc1ccccc1
• InChI: InChI=1S/C19H23BO3/c1-18(2)19(3,4)23-20(22-18)17-13-9-8-10-15(17)14-21-16-11-6-5-7-12-16/h5-13H,14H2,1-4H3
• InChIKey: DTPMFYHICLWUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[2-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[2-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane
• 别名: 4,4,5,5-tetramethyl-2-[2-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane

登记号

• CAS号: 912569-55-2
• MDL号: MFCD09064986
• PubChem SID: 162088831
• PubChem CID: 24229585

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4243
• LogD (pH = 7.4): 5.4243
• Log P: 5.4243
• 摩尔折射率: 86.7889 cm^3
• 极化性: 36.128727 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%