(3-nitrophenyl)methanesulfonyl chloride

• ChemBase ID: 257843
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: S(=O)(=O)(Cc1cc([N+](=O)[O-])ccc1)Cl
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
• InChIKey: IUYFKLDRPZLAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-nitrophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3-nitrophenyl)methanesulfonyl chloride
• Synonyms: (3-nitrophenyl)methanesulfonyl chloride; 3-NITROPHENYLMETHANESULFONYL CHLORIDE; 3-Nitrophenylmethanesulfonyl chloride; 3-Nitro-alpha-toluenesulfonyl chloride; 3-硝基-α-苯基甲烷磺酰氯

Database IDs

• CAS Number: 58032-84-1
• MDL Number: MFCD01859935
• PubChem SID: 164313753
• PubChem CID: 13196775

CALCULATED PROPERTIES

• Acid pKa: 17.086918
• 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: 20.296793 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-102°C
• Hydrophobicity(logP): 0.178

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3096
• 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%; 98%