2-bromo-1-[4-(propan-2-yl)phenyl]propan-1-one

• ChemBase ID: 283308
• Molecular Formular: C12H15BrO
• Molecular Mass: 255.1509
• Monoisotopic Mass: 254.0306271
• SMILES: C(=O)(c1ccc(cc1)C(C)C)C(Br)C
• Canonical SMILES: CC(c1ccc(cc1)C(=O)C(Br)C)C
• InChI: InChI=1S/C12H15BrO/c1-8(2)10-4-6-11(7-5-10)12(14)9(3)13/h4-9H,1-3H3
• InChIKey: BQYWGENEHCBKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(propan-2-yl)phenyl]propan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-isopropylphenyl)propan-1-one
• Synonyms: 2-bromo-1-[4-(propan-2-yl)phenyl]propan-1-one

Database IDs

• MDL Number: MFCD12094680
• PubChem SID: 180668839
• PubChem CID: 23113911

CALCULATED PROPERTIES

• Molar Refractivity: 62.8822 cm^3
• Polarizability: 23.980356 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.04444
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.067506
• LogD (pH = 7.4): 4.067506
• Log P: 4.067506

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.79

Product Information

• Purity: 95%