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

• ChemBase ID: 87002
• Molecular Formular: C16H21BrO
• Molecular Mass: 309.24134
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 15.608837
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.880119
• LogD (pH = 7.4): 4.880119
• Log P: 4.880119
• Molar Refractivity: 79.7271 cm^3
• Polarizability: 30.505667 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%