2-chloro-5-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 164474
• Molecular Formular: C6H3Cl2NO4S
• Molecular Mass: 256.06332
• Monoisotopic Mass: 254.91598394
• SMILES: c1(ccc(c(c1)S(=O)(=O)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H
• InChIKey: COZWQPZDKVIVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-5-nitrobenzenesulfonyl chloride
• Synonyms: NSC 350627; 2-Chloro-5-nitrobenzenesulfonyl Chloride; 2-Chloro-5-nitro-benzenesulfonyl chloride

Database IDs

• CAS Number: 4533-95-3
• MDL Number: MFCD00129813
• PubChem SID: 162258609
• PubChem CID: 20630

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4635777
• LogD (pH = 7.4): 2.4635777
• Log P: 2.4635777
• Molar Refractivity: 52.3817 cm^3
• Polarizability: 20.474102 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 85 - 87°C; 88-90°C
• Hydrophobicity(logP): 0.626

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 95%