N-chloro-N-sodiobenzenesulfonamide hydrate

• ChemBase ID: 152444
• Molecular Formular: C6H7ClNNaO3S
• Molecular Mass: 231.63245
• Monoisotopic Mass: 230.97328605
• SMILES: c1ccc(cc1)S(=O)(=O)N([Na])Cl.O
• Canonical SMILES: [Na]N(S(=O)(=O)c1ccccc1)Cl.O
• InChI: InChI=1S/C6H5ClNO2S.Na.H2O/c7-8-11(9,10)6-4-2-1-3-5-6;;/h1-5H;;1H2/q-1;+1
• InChIKey: YVICIJMKLANTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-chloro-N-sodiobenzenesulfonamide hydrate
• IUPAC Traditional name: N-chloro-N-sodiobenzenesulfonamide hydrate
• Synonyms: Benzene chloramine; Sodium (phenylsulfonyl)chloramide; Chloramine B; N-Chlorobenzenesulfonamide sodium salt; 氯胺 B; N-氯苯磺酰胺 钠盐

Database IDs

• CAS Number: 127-52-6
• EC Number: 204-847-9
• MDL Number: MFCD00149552
• Beilstein Number: 3599287
• PubChem SID: 162246589; 24853921
• PubChem CID: 16211637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4663
• LogD (pH = 7.4): 0.4663
• Log P: 0.4663
• Molar Refractivity: 42.7522 cm^3
• Polarizability: 19.183447 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DA9300000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-31-34-42
• Safety Statements: 7-22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H334
• GHS Precautionary statements: P261-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 3263 8/PG 2
• Supplemental Hazard Statements: Contact with water liberates toxic gas.

Product Information

• Purity: ~28% active chlorine basis
• Linear Formula: C6H5SO2NClNa · aq

DETAILS

Sigma Aldrich - 23265

Other Notes
Review7
Packaging
100, 500 g in poly bottle
Application
Used in investigations of the toxicity response of electroactive microbial biofilms1Catalyst for rearrangement of aziridinofullerenes to azafulleroids2Oxidizing agent for polymerization of thiophenol3, synthesis of o-aminobenzenesulfonic acids4 and ciproflaxin5Decontaminant for mustard6