3-fluoro-4-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 22282
• Molecular Formular: C6H3ClFNO4S
• Molecular Mass: 239.6087232
• Monoisotopic Mass: 238.94553448
• SMILES: c1c(c(cc(c1)S(=O)(=O)Cl)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3ClFNO4S/c7-14(12,13)4-1-2-6(9(10)11)5(8)3-4/h1-3H
• InChIKey: AAWFUSFNPBRQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-4-nitrobenzenesulfonyl chloride
• Synonyms: 3-fluoro-4-nitrobenzene-1-sulfonyl chloride; 3-Fluoro-4-nitrobenzenesulfonyl chloride; 3-Fluoro-4-nitrobenzenesulfonyl chloride; 3-氟-4-硝基苯磺酰氯

Database IDs

• CAS Number: 86156-93-6
• MDL Number: MFCD03412240
• PubChem SID: 160985589
• PubChem CID: 15569555

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.002235
• LogD (pH = 7.4): 2.002235
• Log P: 2.002235
• Molar Refractivity: 46.7891 cm^3
• Polarizability: 18.329813 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C; 44-48°C; 44-48°C
• Boiling Point: 126°C/0.25mm
• Hydrophobicity(logP): -0.244

Safety Information

• Storage Warning: Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 98%