1-(4-bromophenyl)-2-methanesulfonylethan-1-one

• ChemBase ID: 43956
• Molecular Formular: C9H9BrO3S
• Molecular Mass: 277.13496
• Monoisotopic Mass: 275.94557715
• SMILES: S(=O)(=O)(CC(=O)c1ccc(cc1)Br)C
• Canonical SMILES: O=C(c1ccc(cc1)Br)CS(=O)(=O)C
• InChI: InChI=1S/C9H9BrO3S/c1-14(12,13)6-9(11)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
• InChIKey: OALVETULMCTXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-methanesulfonylethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-methanesulfonylethanone
• Synonyms: 1-(4-Bromophenyl)-2-(methylsulphonyl)ethan-1-one; 4'-Bromo-2-(methylsulphonyl)acetophenone; 1-(4-Bromophenyl)-2-(methylsulfonyl)-1-ethanone

Database IDs

• MDL Number: MFCD09864834
• PubChem SID: 162048719
• PubChem CID: 281447

CALCULATED PROPERTIES

• Acid pKa: 10.251687
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1565632
• LogD (pH = 7.4): 1.155961
• Log P: 1.1565709
• Molar Refractivity: 57.8085 cm^3
• Polarizability: 23.013878 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%