1-bromo-1,3-diphenylpropan-2-one

• ChemBase ID: 273760
• Molecular Formular: C15H13BrO
• Molecular Mass: 289.16712
• Monoisotopic Mass: 288.01497704
• SMILES: C(=O)(C(c1ccccc1)Br)Cc1ccccc1
• Canonical SMILES: BrC(c1ccccc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C15H13BrO/c16-15(13-9-5-2-6-10-13)14(17)11-12-7-3-1-4-8-12/h1-10,15H,11H2
• InChIKey: ZGNUMHGLTDTBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,3-diphenylpropan-2-one
• IUPAC Traditional name: 1-bromo-1,3-diphenylpropan-2-one
• Synonyms: 1-bromo-1,3-diphenylpropan-2-one

Database IDs

• MDL Number: MFCD11131407
• PubChem SID: 164329670
• PubChem CID: 13550374

CALCULATED PROPERTIES

• Acid pKa: 14.187009
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5998883
• LogD (pH = 7.4): 4.599888
• Log P: 4.5998883
• Molar Refractivity: 73.0113 cm^3
• Polarizability: 28.103086 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 3.731

Product Information

• Purity: 95%