3-chloro-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 21431
• Molecular Formular: C6H5ClFNO2S
• Molecular Mass: 209.6258032
• Monoisotopic Mass: 208.97135531
• SMILES: c1(cc(c(cc1)F)Cl)S(=O)(=O)N
• Canonical SMILES: Fc1ccc(cc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H5ClFNO2S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,(H2,9,10,11)
• InChIKey: KKVQDRHEXRGIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-4-fluorobenzenesulfonamide
• Synonyms: 3-Chloro-4-fluorobenzenesulfonamide; 3-Chloro-4-fluorobenzenesulfonamide; 3-氯-4-氟苯磺酰胺

Database IDs

• CAS Number: 146533-46-2
• MDL Number: MFCD00130211
• PubChem SID: 160984738
• PubChem CID: 7509883

CALCULATED PROPERTIES

• Acid pKa: 9.142642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3259356
• LogD (pH = 7.4): 1.3191333
• Log P: 1.3260232
• Molar Refractivity: 43.2371 cm^3
• Polarizability: 17.398079 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110°C; 108-109°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 97%