1-fluoro-4-methanesulfonylbenzene

• ChemBase ID: 8325
• Molecular Formular: C7H7FO2S
• Molecular Mass: 174.1926832
• Monoisotopic Mass: 174.01507868
• SMILES: CS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C7H7FO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: DPJHZJGAGIWXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-methanesulfonylbenzene
• IUPAC Traditional name: 1-fluoro-4-methanesulfonylbenzene
• Synonyms: 1-Fluoro-4-(methylsulfonyl)benzene; Sulfone, p-Fluorophenyl Methyl Sulfone; 1-Fluoro-4-methanesulfonylbenzene; 4-Methylsulfonyl-1-fluorobenzene; Methyl 4-Fluorophenyl Sulfone; NSC 226256; p-Fluorophenyl Methyl Sulfone; 4-Fluorophenyl methyl sulfone; 1-Fluoro-4-(methylsulphonyl)benzene; 4-Fluorophenyl methyl sulphone 98%; 4-Fluorophenyl methyl sulfone; 1-Fluoro-4-(methylsulfonyl)benzene; 对氟苯甲砜

Database IDs

• CAS Number: 455-15-2
• EC Number: 207-237-0
• MDL Number: MFCD00039753
• Beilstein Number: 2045674
• PubChem SID: 160971632; 24851109
• PubChem CID: 67994

CALCULATED PROPERTIES

• Acid pKa: 19.712345
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9562563
• LogD (pH = 7.4): 0.9562563
• Log P: 0.9562563
• Molar Refractivity: 40.278 cm^3
• Polarizability: 16.044693 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Methanol
• Apperance: White Solid
• Melting Point: 76-81°C; 78-79°C; 78-81 °C(lit.); 78-81°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: FC6H4SO2CH3

DETAILS

Sigma Aldrich - 184330

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - F595500

Used for preparation of substituted indazole amides as glucokinase activators.

REFERENCES

• Perles, J., et al.: J. Mater. Chem., 14, 2683 (2004)