1-(bromomethyl)-3-methanesulfonylbenzene

• ChemBase ID: 88128
• Molecular Formular: C8H9BrO2S
• Molecular Mass: 249.12486
• Monoisotopic Mass: 247.95066253
• SMILES: S(=O)(=O)(c1cc(ccc1)CBr)C
• Canonical SMILES: BrCc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C8H9BrO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
• InChIKey: JRXBZWXKAYJVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-methanesulfonylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-methanesulfonylbenzene
• Synonyms: 1-(Bromomethyl)-3-(methylsulphonyl)benzene; 3-(Bromomethyl)phenyl methyl sulphone; 3-(Methylsulphonyl)benzyl bromide 97%; 1-(Bromomethyl)-3-(methylsulfonyl)benzene

Database IDs

• CAS Number: 82657-76-9
• MDL Number: MFCD12025160
• PubChem SID: 162075160
• PubChem CID: 22456694

CALCULATED PROPERTIES

• Acid pKa: 19.695383
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5862917
• LogD (pH = 7.4): 1.5862917
• Log P: 1.5862917
• Molar Refractivity: 52.912 cm^3
• Polarizability: 20.925339 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C

Safety Information

• Storage Warning: Corrosive/Keep Cold

Product Information

• Purity: 95+%