4-fluoro-2-methylbenzene-1-sulfonamide

• ChemBase ID: 24252
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: c1(cc(c(cc1)S(=O)(=O)N)C)F
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)N
• InChI: InChI=1S/C7H8FNO2S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: NNYVGGHJPLSSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-2-methylbenzenesulfonamide
• Synonyms: 4-Fluoro-2-methylbenzenesulfonamide; 4-Fluoro-2-methyl-benzenesulfonamide; 4-Fluoro-2-methylbenzenesulphonamide; 4-Fluoro-2-methylbenzenesulfonamide; 4-氟-2-甲基苯磺酰胺

Database IDs

• CAS Number: 489-17-8
• MDL Number: MFCD02709831
• PubChem SID: 24879627; 160987559
• PubChem CID: 854147

CALCULATED PROPERTIES

• Acid pKa: 10.019116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2353883
• LogD (pH = 7.4): 1.2344763
• Log P: 1.2354
• Molar Refractivity: 43.4735 cm^3
• Polarizability: 17.140368 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-182°C; 180-184 °C(lit.)
• Hydrophobicity(logP): 1.193

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%
• Linear Formula: FC6H3(CH3)SO2NH2

DETAILS

Sigma Aldrich - 559652

Packaging
1 g in glass bottle