4-fluoro-1-methanesulfonyl-2-nitrobenzene

• ChemBase ID: 22469
• Molecular Formular: C7H6FNO4S
• Molecular Mass: 219.1902432
• Monoisotopic Mass: 219.0001569
• SMILES: c1(c(cc(cc1)F)[N+](=O)[O-])S(=O)(=O)C
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C7H6FNO4S/c1-14(12,13)7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
• InChIKey: DIUCTHUYGZNUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-methanesulfonyl-2-nitrobenzene
• IUPAC Traditional name: 4-fluoro-1-methanesulfonyl-2-nitrobenzene
• Synonyms: 5-Fluoro-2-(methylsulphonyl)nitrobenzene; 4-Fluoro-1-methylsulfonyl-2-nitrobenzene; 4-fluoro-1-methanesulfonyl-2-nitrobenzene

Database IDs

• MDL Number: MFCD09264537
• PubChem SID: 160985776
• PubChem CID: 22567336

CALCULATED PROPERTIES

• Acid pKa: 19.518808
• 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: 18.118372 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 oC; 143-145°C; 148 - 150°C
• Hydrophobicity(logP): 0.701

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%