2-bromo-1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

• ChemBase编号: 87002
• 分子式: C16H21BrO
• 平均质量: 309.24134
• 单一同位素质量: 308.07757729
• SMILES: O=C(c1cc2c(cc1)C(C)(C)CCC2(C)C)CBr
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C16H21BrO/c1-15(2)7-8-16(3,4)13-9-11(14(18)10-17)5-6-12(13)15/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: BWXPCWLVNVLIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• IUPAC传统名: 2-bromo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
• 别名: 2-Bromo-1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one; 6-(Bromoacetyl)-1,2,3,4-tetrahydro-1,1,4,4-tetramethylnaphthalene; 2-bromo-1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

登记号

• CAS号: 132392-28-0
• MDL号: MFCD00178768
• PubChem SID: 162074118
• PubChem CID: 2801337

理论计算性质

• Acid pKa: 15.608837
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.880119
• LogD (pH = 7.4): 4.880119
• Log P: 4.880119
• 摩尔折射率: 79.7271 cm^3
• 极化性: 30.505667 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: true

分子性质

理化性质

• 熔点: 73-75°C

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 97%