2-bromo-1-(4-phenoxyphenyl)propan-1-one

• ChemBase ID: 283027
• Molecular Formular: C15H13BrO2
• Molecular Mass: 305.16652
• Monoisotopic Mass: 304.00989166
• SMILES: C(=O)(c1ccc(Oc2ccccc2)cc1)C(Br)C
• Canonical SMILES: CC(C(=O)c1ccc(cc1)Oc1ccccc1)Br
• InChI: InChI=1S/C15H13BrO2/c1-11(16)15(17)12-7-9-14(10-8-12)18-13-5-3-2-4-6-13/h2-11H,1H3
• InChIKey: GREFNWJIXOAHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-phenoxyphenyl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-phenoxyphenyl)propan-1-one
• Synonyms: 2-bromo-1-(4-phenoxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD11540443
• PubChem SID: 180668558
• PubChem CID: 43326953

CALCULATED PROPERTIES

• Acid pKa: 16.035408
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.322784
• LogD (pH = 7.4): 4.322784
• Log P: 4.322784
• Molar Refractivity: 74.9322 cm^3
• Polarizability: 28.852123 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 4.461

Product Information

• Purity: 95%