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

• ChemBase编号: 291052
• 分子式: C17H25BO3
• 平均质量: 288.1896
• 单一同位素质量: 288.18967506
• SMILES: CC1(C)C(C)(C)OB(c2cc(C)cc(OCC3CC3)c2)O1
• Canonical SMILES: Cc1cc(OCC2CC2)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BO3/c1-12-8-14(10-15(9-12)19-11-13-6-7-13)18-20-16(2,3)17(4,5)21-18/h8-10,13H,6-7,11H2,1-5H3
• InChIKey: WTNWSYMMRFNVGS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1218789-80-0
• PubChem SID: 180676583
• PubChem CID: 46739699

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8248
• LogD (pH = 7.4): 4.8248
• Log P: 4.8248
• 摩尔折射率: 79.1595 cm^3
• 极化性: 33.08094 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: true

分子性质

产品相关信息

• 纯度: 95+%