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

• ChemBase ID: 42692
• Molecular Formular: C9H9BrO3S
• Molecular Mass: 277.13496
• Monoisotopic Mass: 275.94557715
• SMILES: S(=O)(=O)(c1ccc(C(=O)CBr)cc1)C
• Canonical SMILES: BrCC(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H9BrO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
• InChIKey: JOCMYOUZIDSYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-methanesulfonylphenyl)ethanone
• Synonyms: 2-Bromo-1-[4-(methylsulfonyl)phenyl]-1-ethanone; 2-Bromo-4'-(methylsulphonyl)acetophenone,2-Bromo-1-[4-(methylsulphonyl)phenyl]-1-ethanone; 4-(Methylsulphonyl)phenacyl bromide; 2-bromo-1-[4-(methylsulfonyl)phenyl]ethanone; 2-Bromo-1-(4-methanesulfonyl-phenyl)-ethanone

Database IDs

• CAS Number: 50413-24-6
• MDL Number: MFCD00673134
• PubChem SID: 162047455
• PubChem CID: 735823

CALCULATED PROPERTIES

• Acid pKa: 15.036535
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.094041
• LogD (pH = 7.4): 1.094041
• Log P: 1.094041
• Molar Refractivity: 58.2011 cm^3
• Polarizability: 22.894527 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C; 125-130°C; 126 - 128 °C; 126-128°C
• Hydrophobicity(logP): 0.611

Safety Information

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

Product Information

• Purity: >95%; 95%; 97%