1,2-difluoro-4-methanesulfonylbenzene

• ChemBase ID: 12269
• Molecular Formular: C7H6F2O2S
• Molecular Mass: 192.1831464
• Monoisotopic Mass: 192.00565687
• SMILES: c1(c(cc(cc1)S(=O)(=O)C)F)F
• Canonical SMILES: Fc1ccc(cc1F)S(=O)(=O)C
• InChI: InChI=1S/C7H6F2O2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: WMBJGJXMKCOHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 424792-57-4
• MDL Number: MFCD04037934
• PubChem SID: 160975576
• PubChem CID: 2782743

CALCULATED PROPERTIES

• Acid pKa: 19.686373
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0989583
• LogD (pH = 7.4): 1.0989583
• Log P: 1.0989583
• Molar Refractivity: 40.4944 cm^3
• Polarizability: 15.864756 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%