1,2-dibromo-4-methanesulfonylbenzene

• ChemBase ID: 12267
• Molecular Formular: C7H6Br2O2S
• Molecular Mass: 313.99434
• Monoisotopic Mass: 311.84552443
• SMILES: c1(c(cc(cc1)S(=O)(=O)C)Br)Br
• Canonical SMILES: Brc1ccc(cc1Br)S(=O)(=O)C
• InChI: InChI=1S/C7H6Br2O2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: JGENMUVSNPGICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-4-methanesulfonylbenzene
• IUPAC Traditional name: 1,2-dibromo-4-methanesulfonylbenzene
• Synonyms: 1,2-Dibromo-4-(methylsulfonyl)benzene; 1,2-Dibromo-4-(methylsulphonyl)benzene

Database IDs

• CAS Number: 849035-70-7
• MDL Number: MFCD04037933
• PubChem SID: 160975574
• PubChem CID: 2761064

CALCULATED PROPERTIES

• Acid pKa: 19.683367
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3510597
• LogD (pH = 7.4): 2.3510597
• Log P: 2.3510597
• Molar Refractivity: 55.3072 cm^3
• Polarizability: 22.311214 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-142°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false