(2-nitrophenyl)methanesulfonyl chloride

• ChemBase ID: 149826
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: c1ccc(c(c1)CS(=O)(=O)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2
• InChIKey: FUEFNUGYRWQHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-nitrophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (2-nitrophenyl)methanesulfonyl chloride
• Synonyms: 2-Nitro-α-toluenesulfonyl chloride; (2-nitrophenyl)methanesulfonyl chloride; 2-NITRO-ALPHA-TOLUENESULFONYL CHLORIDE; 2-硝基-α-甲苯磺酰氯

Database IDs

• CAS Number: 24974-75-2
• MDL Number: MFCD00082526
• PubChem SID: 24863407; 162243988
• PubChem CID: 4305447

CALCULATED PROPERTIES

• Acid pKa: 15.853213
• 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: 20.29713 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C; 64-66 °C(lit.)
• Hydrophobicity(logP): 0.098

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 98%
• Linear Formula: O2NC6H4CH2SO2Cl

DETAILS

Sigma Aldrich - 375829

Packaging
1, 5 g in glass bottle