2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 101857
• 分子式: C11H19BO3
• 平均质量: 210.07776
• 单一同位素质量: 210.14272487
• SMILES: B1(OC(C(O1)(C)C)(C)C)C1=CCOCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1=CCOCC1
• InChI: InChI=1S/C11H19BO3/c1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h5H,6-8H2,1-4H3
• InChIKey: DOSGEBYQRMBTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 3,6-Dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyran; 2-(3,6-Dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3,6-Dihydro-2H-pyran-4-boronic acid pinacol ester; 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran; 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• CAS号: 287944-16-5
• MDL号: MFCD00014697; MFCD11052631
• PubChem SID: 162089176
• PubChem CID: 11218053

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7225
• LogD (pH = 7.4): 1.7225
• Log P: 1.7225
• 摩尔折射率: 55.6836 cm^3
• 极化性: 23.351263 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 63-67 °C

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H19BO3

详细说明

Sigma Aldrich - 721352

包装
1 g in glass bottle