(3-bromophenyl)methanesulfonyl chloride

• ChemBase ID: 90553
• Molecular Formular: C7H6BrClO2S
• Molecular Mass: 269.54334
• Monoisotopic Mass: 267.89604011
• SMILES: S(=O)(=O)(Cc1cc(ccc1)Br)Cl
• Canonical SMILES: Brc1cccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6BrClO2S/c8-7-3-1-2-6(4-7)5-12(9,10)11/h1-4H,5H2
• InChIKey: VCGKEAIINMDLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3-bromophenyl)methanesulfonyl chloride
• Synonyms: (3-Bromophenyl)methylsulphonyl chloride; 3-Bromobenzylsulphonyl chloride 97%; 3-bromobenzylsulfonyl chloride

Database IDs

• CAS Number: 58236-74-1
• MDL Number: MFCD06798043
• PubChem SID: 162077350
• PubChem CID: 2761451

CALCULATED PROPERTIES

• Acid pKa: 18.680977
• 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: 21.23944 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-89°C

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 97%