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

• ChemBase ID: 102968
• Molecular Formular: C7H13ClNNaO5S
• Molecular Mass: 281.68959
• Monoisotopic Mass: 281.01006548
• SMILES: O.O.O.Cc1ccc(cc1)S(=O)(=O)N([Na])Cl
• Canonical SMILES: [Na]N(S(=O)(=O)c1ccc(cc1)C)Cl.O.O.O
• InChI: InChI=1S/C7H7ClNO2S.Na.3H2O/c1-6-2-4-7(5-3-6)12(10,11)9-8;;;;/h2-5H,1H3;;3*1H2/q-1;+1
• InChIKey: NZYOAGBNMCVQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-chloro-4-methyl-N-sodiobenzene-1-sulfonamide trihydrate
• IUPAC Traditional name: N-chloro-4-methyl-N-sodiobenzenesulfonamide trihydrate
• Synonyms: N-Chloro-p-toluenesulfonamide sodium salt trihydrate; CHLORAMINE T SODIUM SALT TRIHYDRATE; N-Chloro-p-toluenesulfonamide sodium salt; Chloraminum; Chloramine T trihydrate; N-氯代对甲苯磺酰胺 钠盐; 氯胺; 氯胺T 三水合物

Database IDs

• CAS Number: 7080-50-4; 127-65-1
• EC Number: 204-854-7
• MDL Number: MFCD00149066
• Beilstein Number: 3924168
• PubChem SID: 162090780; 24858864; 24865128; 24853814; 24847443
• PubChem CID: 517414

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: passes test
• Melting Point: 167-170 °C(lit.); Decomposes prior to melting
• Flash Point: 192 °C (closed cup); 192 °C; 377.6 °F
• Density: bulk density 540 - 680 kg/m3
• pH: 8.0-10.0 (25 °C, 5%); 8-10 (20 °C, 5%)

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen, Protect from light
• RTECS: XT5616800
• European Hazard Symbols: Corrosive (C)
• UN Number: 1481; 3263
• German water hazard class: 2
• Hazard Class: 5.1; 8
• Packing Group: 3; II
• Australian Hazchem: 2WE
• Risk Statements: 22-31-34-42; R:22-31-34-42
• Safety Statements: 7-22-26-36/37/39-45; S:7-22-26-45-36/37/39
• EU Classification: O2
• EU Hazard Identification Number: 5.1B
• Emergency Response Guidebook(ERG) Number: 140
• 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 acids liberates toxic gas.

Product Information

• Purity: ≥98.0%; ≥98.0% (RT); ≥99%; 98%; 98.0-103.0% (ACS specification); 98-103%
• Grade: ACS reagent; JIS special grade; Ph Eur; puriss. p.a.; purum p.a.; Reag. Ph. Eur.
• Suitability: complies for appearance of solution; passes test for determination of bromide
• Impurities: <1.5% insolubles (alcohol); ≤1.5% insoluble in ethanol; ≤2% insoluble in ethanol; ortho compounds, complies
• Quality: for the detection of halogens and bromate; meets analytical specification of Ph. Eur., BP
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Linear Formula: CH3C6H4SO2NClNa · 3H2O

DETAILS

MP Biomedicals - 02150115

Crystalline
Sodium Salt
Trihydrate
Reagent for selective oxidation of methionine.

Sigma Aldrich - 402869

Application
Nitrene source for aziridinations1,2,3,4,5,6 and aminohydroxylations.7,8,9
Packaging
1 kg in poly bottle
100 g in poly bottle
Capable of oxidative cyclization to produce various heterocycles.10,11

Sigma Aldrich - 23270

Other Notes
Review1,2; Oxidizing agent for the preparation of 131I-labeled material with high specific radioactivity3; Reagent for the selective oxidation of methionine4
Packaging
1 kg in poly bottle
50, 250 g in poly bottle

REFERENCES

• Trout, G.E., Anal. Biochem. , 93 : 419 (1979).
• For Chloramine-T iodination kits and ¹25 I, please see the Radiochemicals Section.