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

• ChemBase ID: 99489
• Molecular Formular: C6H3ClFNO4S
• Molecular Mass: 239.6087232
• Monoisotopic Mass: 238.94553448
• SMILES: [N+](=O)(c1c(ccc(c1)S(=O)(=O)Cl)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3ClFNO4S/c7-14(12,13)4-1-2-5(8)6(3-4)9(10)11/h1-3H
• InChIKey: RRONENSZKCGROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-fluoro-3-nitrobenzenesulfonyl chloride
• Synonyms: 4-Fluoro-3-nitrobenzenesulphonyl chloride 99%; 4-fluoro-3-nitrobenzenesulfonyl chloride

Database IDs

• CAS Number: 6668-56-0
• MDL Number: MFCD06342770
• PubChem SID: 162085754
• PubChem CID: 2782799

CALCULATED PROPERTIES

• Acid pKa: 19.059002
• 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: 18.328684 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): -0.244

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 98%