2,2-dibromo-1-[4-(2-methylpropyl)phenyl]propan-1-one

• ChemBase ID: 171762
• Molecular Formular: C13H16Br2O
• Molecular Mass: 348.07354
• Monoisotopic Mass: 345.95678913
• SMILES: c1c(ccc(c1)C(=O)C(C)(Br)Br)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)C(Br)(Br)C)C
• InChI: InChI=1S/C13H16Br2O/c1-9(2)8-10-4-6-11(7-5-10)12(16)13(3,14)15/h4-7,9H,8H2,1-3H3
• InChIKey: VJJIRVKFCUIHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-1-[4-(2-methylpropyl)phenyl]propan-1-one
• IUPAC Traditional name: 2,2-dibromo-1-[4-(2-methylpropyl)phenyl]propan-1-one
• Synonyms: 2,2-Dibromo-1-[4-(2-methylpropyl)phenyl]-1-propanone; 4'-Isobutyl-2,2-dibromopropiophenone

Database IDs

• CAS Number: 104483-05-8
• PubChem SID: 164227672
• PubChem CID: 13647429

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.626371
• LogD (pH = 7.4): 4.626371
• Log P: 4.626371
• Molar Refractivity: 75.8651 cm^3
• Polarizability: 28.676685 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - I780400

Intermediate in the synthesis of Ibuprofen.