1-(3-bromophenyl)propan-2-one

• ChemBase ID: 239483
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1(CC(=O)C)cc(Br)ccc1
• Canonical SMILES: CC(=O)Cc1cccc(c1)Br
• InChI: InChI=1S/C9H9BrO/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6H,5H2,1H3
• InChIKey: FQIZFAJMBXZVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)propan-2-one
• IUPAC Traditional name: 1-(3-bromophenyl)propan-2-one
• Synonyms: 1-(3-bromophenyl)propan-2-one

Database IDs

• CAS Number: 21906-32-1
• MDL Number: MFCD00210400
• PubChem SID: 164295393
• PubChem CID: 2734093

CALCULATED PROPERTIES

• Acid pKa: 15.459261
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7093723
• LogD (pH = 7.4): 2.7093723
• Log P: 2.7093723
• Molar Refractivity: 48.5395 cm^3
• Polarizability: 18.692734 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%; 95+%