2-bromo-1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

• ChemBase ID: 101552
• Molecular Formular: C18H25BrO
• Molecular Mass: 337.2945
• Monoisotopic Mass: 336.10887742
• SMILES: c12c(cc(c(c1)C(=O)CBr)CC)C(CCC2(C)C)(C)C
• Canonical SMILES: BrCC(=O)c1cc2c(cc1CC)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C18H25BrO/c1-6-12-9-14-15(10-13(12)16(20)11-19)18(4,5)8-7-17(14,2)3/h9-10H,6-8,11H2,1-5H3
• InChIKey: BBHJYKJAWKZSHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
• Synonyms: 2-bromo-1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

Database IDs

• CAS Number: 175136-57-9
• MDL Number: MFCD00052015
• PubChem SID: 162086802
• PubChem CID: 254968

CALCULATED PROPERTIES

• Acid pKa: 15.68419
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.838109
• LogD (pH = 7.4): 5.838109
• Log P: 5.838109
• Molar Refractivity: 89.3693 cm^3
• Polarizability: 34.09665 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%