6-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 82030
• 分子式: C10H14Br2O
• 平均质量: 310.02556
• 单一同位素质量: 307.94113907
• SMILES: O=C1C2(C(C(C1)CC2Br)(CBr)C)C
• Canonical SMILES: BrCC1(C)C2CC(C1(C)C(=O)C2)Br
• InChI: InChI=1S/C10H14Br2O/c1-9(5-11)6-3-7(12)10(9,2)8(13)4-6/h6-7H,3-5H2,1-2H3
• InChIKey: SPFMPLHTTYXRFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 6-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• 别名: 6-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

登记号

• MDL号: MFCD00830481
• PubChem SID: 162069149
• PubChem CID: 2778028

理论计算性质

• Acid pKa: 19.720564
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1215775
• LogD (pH = 7.4): 3.1215775
• Log P: 3.1215775
• 摩尔折射率: 59.8512 cm^3
• 极化性: 23.437895 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true