1-fluoro-4-methanesulfonyl-2-nitrobenzene

• ChemBase ID: 10093
• Molecular Formular: C7H6FNO4S
• Molecular Mass: 219.1902432
• Monoisotopic Mass: 219.0001569
• SMILES: S(=O)(=O)(C)c1ccc(c(c1)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)S(=O)(=O)C
• InChI: InChI=1S/C7H6FNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
• InChIKey: OUSNDSFSTBZESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-methanesulfonyl-2-nitrobenzene
• IUPAC Traditional name: 1-fluoro-4-methanesulfonyl-2-nitrobenzene
• Synonyms: 2-Fluoro-5-(methylsulphonyl)nitrobenzene; 4-Fluoro-3-nitrophenyl methyl sulphone; 4-Methylsulfonyl-2-nitrofluorobenzene

Database IDs

• CAS Number: 453-72-5
• MDL Number: MFCD00025066
• PubChem SID: 160973400
• PubChem CID: 313137

CALCULATED PROPERTIES

• Acid pKa: 19.680973
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8962405
• LogD (pH = 7.4): 0.8962405
• Log P: 0.8962405
• Molar Refractivity: 47.6027 cm^3
• Polarizability: 18.114801 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-157°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%