4-bromo-2-methanesulfonyl-1-methylbenzene

• ChemBase ID: 12259
• Molecular Formular: C8H9BrO2S
• Molecular Mass: 249.12486
• Monoisotopic Mass: 247.95066253
• SMILES: Cc1c(cc(cc1)Br)S(=O)(=O)C
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)C)C
• InChI: InChI=1S/C8H9BrO2S/c1-6-3-4-7(9)5-8(6)12(2,10)11/h3-5H,1-2H3
• InChIKey: SRYXZVWRMOFVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methanesulfonyl-1-methylbenzene
• IUPAC Traditional name: 4-bromo-2-methanesulfonyl-1-methylbenzene
• Synonyms: 4-Bromo-1-methyl-2-(methylsulfonyl)benzene; 5-Bromo-2-methylphenyl methyl sulphone; 4-Bromo-1-methyl-2-(methylsulphonyl)benzene; 4-Bromo-2-(methylsulphonyl)toluene

Database IDs

• CAS Number: 254887-17-7
• MDL Number: MFCD04037925
• PubChem SID: 160975566
• PubChem CID: 2761056

CALCULATED PROPERTIES

• Acid pKa: 19.695677
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0957284
• LogD (pH = 7.4): 2.0957284
• Log P: 2.0957284
• Molar Refractivity: 52.7256 cm^3
• Polarizability: 20.94863 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive
• TSCA Listed: false