(4-nitrophenyl)methanesulfonyl chloride

• ChemBase ID: 89216
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: [N+](=O)(c1ccc(cc1)CS(=O)(=O)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
• InChIKey: CAXRPEAFHWDFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (4-nitrophenyl)methanesulfonyl chloride
• Synonyms: (4-Nitrophenyl)methylsulphonyl chloride, tech; 4-Nitrobenzylsulfonyl chloride; 4-Nitro-alpha-toluenesulfonyl chloride; (4-nitrophenyl)methanesulfonyl chloride; 4-硝基-α-甲苯磺酰氯

Database IDs

• CAS Number: 4025-75-6
• MDL Number: MFCD00034030
• PubChem SID: 162076099
• PubChem CID: 2794642

CALCULATED PROPERTIES

• Acid pKa: 17.740229
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6216693
• LogD (pH = 7.4): 1.6216693
• Log P: 1.6216693
• Molar Refractivity: 51.1601 cm^3
• Polarizability: 20.296741 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C; 90-93°C; 91-92°C
• Hydrophobicity(logP): 0.178

Safety Information

• Storage Warning: Corrosive/Store under inert gas; 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: 95%; 97%; 98%