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

• ChemBase编号: 32760
• 分子式: C17H25BO4
• 平均质量: 304.189
• 单一同位素质量: 304.18458968
• SMILES: c1(cc(ccc1)OC1CCCCO1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)OC1CCCCO1
• InChI: InChI=1S/C17H25BO4/c1-16(2)17(3,4)22-18(21-16)13-8-7-9-14(12-13)20-15-10-5-6-11-19-15/h7-9,12,15H,5-6,10-11H2,1-4H3
• InChIKey: RIOLVUFARFCCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[3-(oxan-2-yloxy)phenyl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[3-(oxan-2-yloxy)phenyl]-1,3,2-dioxaborolane
• 别名: 3-(2-四氢吡喃氧基)苯硼酸频哪酯; 3-(Tetrahydro-2H-pyran-2-yloxy)phenylboronic acid pinacol ester; 3-(2-Tetrahydro-2H-pyran-2-yloxy)benzeneboronic acid, pinacol ester 95%; 3-(2-Tetrahydro-2H-pyranoxy)phenylboronic acid pinacol ester; 3-(2-Tetrahydropyranyloxy)benzeneboronic acid pinacol ester

登记号

• CAS号: 850568-69-3
• MDL号: MFCD06659834
• PubChem SID: 160996067
• PubChem CID: 21865611

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3428
• LogD (pH = 7.4): 4.3428
• Log P: 4.3428
• 摩尔折射率: 80.2098 cm^3
• 极化性: 33.8435 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 44-48°C; 44-48°C

安全信息

• 保存注意事项: IRRITANT, KEEP COLD; Irritant/Keep Cold
• TSCA收录: false; 否

产品相关信息

• 纯度: 95%; 98%