(2-bromophenyl)methanesulfonyl chloride

• ChemBase ID: 90552
• Molecular Formular: C7H6BrClO2S
• Molecular Mass: 269.54334
• Monoisotopic Mass: 267.89604011
• SMILES: S(=O)(=O)(Cc1c(cccc1)Br)Cl
• Canonical SMILES: Brc1ccccc1CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6BrClO2S/c8-7-4-2-1-3-6(7)5-12(9,10)11/h1-4H,5H2
• InChIKey: RDRCWHIGMBAULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (2-bromophenyl)methanesulfonyl chloride
• Synonyms: (2-Bromophenyl)methanesulphonyl chloride; 2-Bromobenzylsulphonyl chloride 97%; (2-bromophenyl)methanesulfonyl chloride; 2-bromobenzylsulfonyl chloride

Database IDs

• CAS Number: 24974-74-1
• MDL Number: MFCD06798044
• PubChem SID: 162077349
• PubChem CID: 2761452

CALCULATED PROPERTIES

• Acid pKa: 18.232628
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4504378
• LogD (pH = 7.4): 2.4504378
• Log P: 2.4504378
• Molar Refractivity: 52.4624 cm^3
• Polarizability: 21.240196 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77.5-80°C
• Hydrophobicity(logP): 1.298

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%