2-bromo-2-[bromo(phenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase编号: 81927
• 分子式: C17H14Br2O
• 平均质量: 394.10046
• 单一同位素质量: 391.94113907
• SMILES: O=C1C(C(c2ccccc2)Br)(CCc2ccccc12)Br
• Canonical SMILES: BrC(C1(Br)CCc2c(C1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C17H14Br2O/c18-15(13-7-2-1-3-8-13)17(19)11-10-12-6-4-5-9-14(12)16(17)20/h1-9,15H,10-11H2
• InChIKey: IXNZDXYMRGOCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-2-[bromo(phenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC传统名: 2-bromo-2-[bromo(phenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-one
• 别名: 2-bromo-2-[bromo(phenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-one

登记号

• MDL号: MFCD00156724
• PubChem SID: 162069046
• PubChem CID: 288805

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.660329
• LogD (pH = 7.4): 5.660329
• Log P: 5.660329
• 摩尔折射率: 88.4277 cm^3
• 极化性: 33.817535 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false