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

• ChemBase ID: 92846
• Molecular Formular: C14H11BrO2
• Molecular Mass: 291.13994
• Monoisotopic Mass: 289.99424159
• SMILES: O(c1ccccc1)c1ccc(cc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C14H11BrO2/c15-10-14(16)11-6-8-13(9-7-11)17-12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: RAXTYMXDSNWNJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-phenoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-phenoxyphenyl)ethanone
• Synonyms: 2-bromo-1-(4-phenoxyphenyl)ethanone; 2-Bromo-1-(4-phenoxyphenyl)ethan-1-one; 4-Phenoxyphenacyl bromide 95%

Database IDs

• CAS Number: 28179-33-1
• MDL Number: MFCD01419855
• PubChem SID: 162079544
• PubChem CID: 14797675

CALCULATED PROPERTIES

• Acid pKa: 15.610865
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7540195
• LogD (pH = 7.4): 3.7540195
• Log P: 3.7540195
• Molar Refractivity: 70.4383 cm^3
• Polarizability: 27.022758 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48.5-50.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%