N-(2-fluorophenyl)methanesulfonamide

• ChemBase ID: 145361
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: CS(=O)(=O)Nc1ccccc1F
• Canonical SMILES: Fc1ccccc1NS(=O)(=O)C
• InChI: InChI=1S/C7H8FNO2S/c1-12(10,11)9-7-5-3-2-4-6(7)8/h2-5,9H,1H3
• InChIKey: DJLCKPRURZWUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)methanesulfonamide
• IUPAC Traditional name: N-(2-fluorophenyl)methanesulfonamide
• Synonyms: N-(2-Fluorophenyl)methanesulfonamide; N-(2-fluorophenyl)methanesulfonamide; N-(2-氟苯基)甲磺酰胺

Database IDs

• CAS Number: 98611-90-6
• MDL Number: MFCD01212921
• PubChem SID: 24873722; 162239567
• PubChem CID: 669015

CALCULATED PROPERTIES

• Acid pKa: 7.0623517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4787047
• LogD (pH = 7.4): 0.08347846
• Log P: 0.48908693
• Molar Refractivity: 42.9576 cm^3
• Polarizability: 17.241222 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C; 75-77 °C(lit.)
• Hydrophobicity(logP): 0.84

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3SO2NHC6H4F

DETAILS

Sigma Aldrich - 513938

Packaging
10 g in glass bottle