2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane

• ChemBase编号: 91479
• 分子式: C12H16BBrO2
• 平均质量: 282.96924
• 单一同位素质量: 282.04267215
• SMILES: O1CC(COB1c1ccccc1CBr)(C)C
• Canonical SMILES: BrCc1ccccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H16BBrO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,7-9H2,1-2H3
• InChIKey: KPXRRKYYMYMEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC传统名: 2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• 别名: 2-(溴甲基)苯硼酸新戊二醇酯; 2-(Bromomethyl)benzeneboronic acid, mono(2,2-dimethylpropyl) ester; 2-(Bromomethyl)benzeneboronic acid, neopentyl glycol ester; 2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane; 2-(Bromomethyl)phenylboronic acid neopentyl glycol ester; 2-(Bromomethyl)phenylboronic acid mono(2,2-dimethylpropyl) ester; 2-(Bromomethyl)benzeneboronic acid neopentyl glycol ester

登记号

• CAS号: 166821-88-1; 441011-76-3
• MDL号: MFCD04039022
• PubChem SID: 162078178
• PubChem CID: 2794654

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7525
• LogD (pH = 7.4): 4.7525
• Log P: 4.7525
• 摩尔折射率: 64.0742 cm^3
• 极化性: 26.628525 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: true

分子性质

安全信息

• 保存注意事项: Irritant
• TSCA收录: 否

产品相关信息

• 纯度: 90%; 95%; 98%