5-chloro-2-fluorobenzene-1-sulfonamide

• ChemBase ID: 19139
• Molecular Formular: C6H5ClFNO2S
• Molecular Mass: 209.6258032
• Monoisotopic Mass: 208.97135531
• SMILES: c1cc(c(cc1Cl)S(=O)(=O)N)F
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)N)F
• InChI: InChI=1S/C6H5ClFNO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: DBJNLJWQSQOBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-chloro-2-fluorobenzenesulfonamide
• Synonyms: 5-Chloro-2-fluorobenzenesulfonamide; 5-Chloro-2-fluorobenzenesulfonamide; 5-Chloro-2-fluorobenzenesulphonamide; 5-氯-2-氟苯磺酰胺

Database IDs

• CAS Number: 351003-57-1
• MDL Number: MFCD03094289
• PubChem SID: 160982446; 24879624
• PubChem CID: 1268284

CALCULATED PROPERTIES

• Acid pKa: 8.048089
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3249357
• LogD (pH = 7.4): 1.2489332
• Log P: 1.3260232
• Molar Refractivity: 43.2371 cm^3
• Polarizability: 17.37186 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130 °C(lit.); 126-130°C; 134-136°C; 134-136°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: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: ClC6H3(F)SO2NH2

DETAILS

Sigma Aldrich - 559601

Packaging
1 g in glass bottle