2,5-difluorobenzene-1-sulfonamide

• ChemBase ID: 9057
• Molecular Formular: C6H5F2NO2S
• Molecular Mass: 193.1712064
• Monoisotopic Mass: 193.00090585
• SMILES: c1(ccc(c(c1)S(=O)(=O)N)F)F
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N)F
• InChI: InChI=1S/C6H5F2NO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: OLMFEUWXDKZGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2,5-difluorobenzenesulfonamide
• Synonyms: 2,5-Difluorobenzenesulfonamide; 2,5-Difluorobenzenesulfonamide; 2,5-Difluorobenzenesulphonamide; 2,5-二氟苯磺酰胺

Database IDs

• CAS Number: 120022-63-1
• MDL Number: MFCD00798115
• PubChem SID: 160972364; 24879357
• PubChem CID: 147822

CALCULATED PROPERTIES

• Acid pKa: 7.9264226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8632421
• LogD (pH = 7.4): 0.76604515
• Log P: 0.86468047
• Molar Refractivity: 38.6487 cm^3
• Polarizability: 15.249907 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-139 °C(lit.); 135-139°C; 140-142°C

Safety Information

• Storage Warning: 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: 97%; 98%
• Linear Formula: C6H3F2SO2NH2

DETAILS

Sigma Aldrich - 553875

Packaging
1 g in glass bottle