3-chloro-4-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 296131
• Molecular Formular: C6H3Cl2NO4S
• Molecular Mass: 256.06332
• Monoisotopic Mass: 254.91598394
• SMILES: c1cc(c(cc1S(=O)(=O)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl2NO4S/c7-5-3-4(14(8,12)13)1-2-6(5)9(10)11/h1-3H
• InChIKey: BYKPVHSGMXQEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-4-nitrobenzenesulfonyl chloride
• Synonyms: 3-Chloro-4-nitrobenzenesulfonyl chloride; 3-氯-4-硝基苯磺酰氯

Database IDs

• CAS Number: 64835-30-9
• EC Number: None
• MDL Number: MFCD04973767
• PubChem SID: 180681662
• PubChem CID: 44630751

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: 51.3775 cm^3
• Polarizability: 20.476686 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-39°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%