1,7-dibromo-4-(dibromomethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 79722
• 分子式: C10H12Br4O
• 平均质量: 467.81768
• 单一同位素质量: 463.762163
• SMILES: O=C1C(C2(C(C1(Br)CC2)Br)C(Br)Br)(C)C
• Canonical SMILES: BrC(C12CCC(C1Br)(C(=O)C2(C)C)Br)Br
• InChI: InChI=1S/C10H12Br4O/c1-8(2)6(15)10(14)4-3-9(8,5(10)11)7(12)13/h5,7H,3-4H2,1-2H3
• InChIKey: OPEYARDNCSVPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dibromo-4-(dibromomethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 1,7-dibromo-4-(dibromomethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
• 别名: 1,7-dibromo-4-(dibromomethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one

登记号

• MDL号: MFCD00702836
• PubChem SID: 162044485
• PubChem CID: 2775359

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2618165
• LogD (pH = 7.4): 4.2618165
• Log P: 4.2618165
• 摩尔折射率: 74.8614 cm^3
• 极化性: 29.655342 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