N-chloro-4-methyl-N-potassiobenzene-1-sulfonamide

• ChemBase ID: 135710
• Molecular Formular: C7H7ClKNO2S
• Molecular Mass: 243.75228
• Monoisotopic Mass: 242.95230883
• SMILES: Cc1ccc(cc1)S(=O)(=O)N(Cl)[K]
• Canonical SMILES: ClN(S(=O)(=O)c1ccc(cc1)C)[K]
• InChI: InChI=1S/C7H7ClNO2S.K/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1
• InChIKey: PNUIBIYBMXXKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-chloro-4-methyl-N-potassiobenzene-1-sulfonamide
• IUPAC Traditional name: N-chloro-4-methyl-N-potassiobenzenesulfonamide
• Synonyms: N-Chloro-4-methyl-benzenesulfonamide potassium salt; Chloramine T potassium salt, anhydrous; Potassium N-chloro-p-toluenesulfonamide; N-氯代-4-甲基-苯磺酰胺 钾盐; 无水氯胺 T 钾盐; N-氯代对甲苯磺酰胺钾

Database IDs

• CAS Number: 125069-32-1
• MDL Number: MFCD10567008
• PubChem SID: 162229983
• PubChem CID: 14687981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9335
• LogD (pH = 7.4): 0.9335
• Log P: 0.9335
• Molar Refractivity: 47.7934 cm^3
• Polarizability: 21.52652 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless to tan

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-31-34-42
• Safety Statements: 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 3
• Supplemental Hazard Statements: Contact with water liberates toxic gas.

Product Information

• Purity: ≥98.0%; 98.0-102.0% (RT)
• Loss on Drying: ≤0.5% loss on drying
• Quality: anhydrous
• Empirical Formula (Hill Notation): C7H7ClKNO2S

DETAILS

Sigma Aldrich - 689564

Application
Reactant for:
• Carbonylation reactions1