4-bromo-1-(3,4-dimethylphenyl)butan-1-one

• ChemBase ID: 84559
• Molecular Formular: C12H15BrO
• Molecular Mass: 255.1509
• Monoisotopic Mass: 254.0306271
• SMILES: O=C(c1cc(c(cc1)C)C)CCCBr
• Canonical SMILES: BrCCCC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H15BrO/c1-9-5-6-11(8-10(9)2)12(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: KJAHFTGHLQRZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(3,4-dimethylphenyl)butan-1-one
• IUPAC Traditional name: 4-bromo-1-(3,4-dimethylphenyl)butan-1-one
• Synonyms: 4-bromo-1-(3,4-dimethylphenyl)butan-1-one

Database IDs

• CAS Number: 175204-93-0
• MDL Number: MFCD00277684
• PubChem SID: 162071675
• PubChem CID: 2782213

CALCULATED PROPERTIES

• Acid pKa: 16.493279
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8062491
• LogD (pH = 7.4): 3.8062491
• Log P: 3.8062491
• Molar Refractivity: 63.7343 cm^3
• Polarizability: 23.903757 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true