N-chloro-4-methyl-N-sodiobenzene-1-sulfonamide hydrate

• ChemBase ID: 131324
• Molecular Formular: C7H9ClNNaO3S
• Molecular Mass: 245.65903
• Monoisotopic Mass: 244.98893611
• SMILES: Cc1ccc(cc1)S(=O)(=O)N([Na])Cl.O
• Canonical SMILES: [Na]N(S(=O)(=O)c1ccc(cc1)C)Cl.O
• InChI: InChI=1S/C7H7ClNO2S.Na.H2O/c1-6-2-4-7(5-3-6)12(10,11)9-8;;/h2-5H,1H3;;1H2/q-1;+1
• InChIKey: BXSDMMPOQRECKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-chloro-4-methyl-N-sodiobenzene-1-sulfonamide hydrate
• IUPAC Traditional name: N-chloro-4-methyl-N-sodiobenzenesulfonamide hydrate
• Synonyms: N-Chloro-p-toluenesulfonamide sodium salt hydrate; Chloramine-T hydrate; N-氯-4-甲基苯磺酰胺 钠盐 水合物; 氯胺-T 水合物

Database IDs

• CAS Number: 149358-73-6
• EC Number: 204-854-7
• MDL Number: MFCD00149065
• PubChem SID: 162225602; 24893203; 24888439
• PubChem CID: 16218604

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: 20.932407 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >100 mg/mL
• Melting Point: 167-170 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• 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
• RID/ADR: UN 3263 8/PG 3
• Supplemental Hazard Statements: Contact with acids liberates toxic gas.
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4SO2N(Cl)Na · xH2O

DETAILS

Sigma Aldrich - C9887

Application
蛋白质碘化试剂。
Reactant for:
• Preparation of factor Xa inhibitors as novel anticoagulants1

Sigma Aldrich - 857319

Application
A review.2
Capable of oxidative cyclization to produce various heterocycles.
Nitrene source for aziridinations and aminohydroxylations.
Reactant for:
• Preparation of factor Xa inhibitors as novel anticoagulants1
Packaging
1 kg in poly bottle
100 g in poly bottle
5 g in glass bottle