4-bromo-1-(bromomethyl)-2-methanesulfonylbenzene

• ChemBase ID: 12280
• Molecular Formular: C8H8Br2O2S
• Molecular Mass: 328.02092
• Monoisotopic Mass: 325.8611745
• SMILES: c1(c(cc(cc1)Br)S(=O)(=O)C)CBr
• Canonical SMILES: BrCc1ccc(cc1S(=O)(=O)C)Br
• InChI: InChI=1S/C8H8Br2O2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3
• InChIKey: PJFOHHNHJUOESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(bromomethyl)-2-methanesulfonylbenzene
• IUPAC Traditional name: 4-bromo-1-(bromomethyl)-2-methanesulfonylbenzene
• Synonyms: 4-Bromo-1-(bromomethyl)-2-(methylsulfonyl)-benzene; 4-Bromo-1-(bromomethyl)-2-(methylsulphonyl)benzene; 5-Bromo-2-(bromomethyl)phenyl methyl sulphone; alpha,4-Dibromo-2-(methylsulphonyl)toluene; 4-Bromo-2-(methylsulphonyl)benzyl bromide

Database IDs

• CAS Number: 254887-18-8
• MDL Number: MFCD04037945
• PubChem SID: 160975587
• PubChem CID: 2761074

CALCULATED PROPERTIES

• Acid pKa: 19.665436
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3550444
• LogD (pH = 7.4): 2.3550444
• Log P: 2.3550444
• Molar Refractivity: 60.5348 cm^3
• Polarizability: 23.998104 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C; 96-98°C

Safety Information

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