1-[(3-bromophenyl)methyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

• ChemBase编号: 75806
• 分子式: C13H15BrO3
• 平均质量: 299.1604
• 单一同位素质量: 298.02045634
• SMILES: O1C2(OCC(C1)(CO2)C)Cc1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)CC12OCC(CO1)(CO2)C
• InChI: InChI=1S/C13H15BrO3/c1-12-7-15-13(16-8-12,17-9-12)6-10-3-2-4-11(14)5-10/h2-5H,6-9H2,1H3
• InChIKey: QJWQIXCPAVGZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-bromophenyl)methyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
• IUPAC传统名: 1-[(3-bromophenyl)methyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
• 别名: 1-(3-Bromobenzyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

登记号

• MDL号: MFCD09878416
• PubChem SID: 162040724
• PubChem CID: 26370212

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5262668
• LogD (pH = 7.4): 3.5262668
• Log P: 3.5262668
• 摩尔折射率: 67.7509 cm^3
• 极化性: 26.59927 Å^3
• 极化表面积: 27.69 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