3-fluorobenzene-1-sulfonamide

• ChemBase ID: 95265
• Molecular Formular: C6H6FNO2S
• Molecular Mass: 175.1807432
• Monoisotopic Mass: 175.01032766
• SMILES: Fc1cccc(c1)S(=O)(=O)N
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C6H6FNO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H2,8,9,10)
• InChIKey: CRINBBOGNYCAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-fluorobenzenesulfonamide
• Synonyms: 3-Fluorobenzenesulphonamide 97%; 3-fluorobenzene-1-sulfonamide; 3-Fluorobenzenesulfonamide; 3-FluorobenzenesulfonaMide; 3-氟苯磺酰胺

Database IDs

• CAS Number: 1524-40-9
• MDL Number: MFCD00042284
• PubChem SID: 162081915; 24878628
• PubChem CID: 150924

CALCULATED PROPERTIES

• Acid pKa: 9.408053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.721931
• LogD (pH = 7.4): 0.7182221
• Log P: 0.72197855
• Molar Refractivity: 38.4323 cm^3
• Polarizability: 15.396192 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124.5-128.5 °C(lit.); 129 - 131°C
• Hydrophobicity(logP): 0.694

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: FC6H4SO2NH2

DETAILS

Sigma Aldrich - 542725

Packaging
1 g in glass bottle