1-bromo-3-methanesulfonylbenzene

• ChemBase ID: 88126
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: Brc1cc(ccc1)S(=O)(=O)C
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3
• InChIKey: WBOMXUMQOVQNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methanesulfonylbenzene
• IUPAC Traditional name: 1-bromo-3-methanesulfonylbenzene
• Synonyms: 1-Bromo-3-methanesulfonylbenzene; 3-Bromophenylmethyl Sulfone; 1-Bromo-3-(methylsulphonyl)benzene; 3-Bromophenyl methyl sulphone; 1-Bromo-3-(methylsulfonyl)benzene

Database IDs

• CAS Number: 34896-80-5
• MDL Number: MFCD03095326; MFCD21364720
• PubChem SID: 162075158
• PubChem CID: 2757146

CALCULATED PROPERTIES

• Acid pKa: 19.686394
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.582307
• LogD (pH = 7.4): 1.582307
• Log P: 1.582307
• Molar Refractivity: 47.6844 cm^3
• Polarizability: 19.210566 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 102-104°C; 102-107°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95+%; 97%