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7080-50-4 molecular structure
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N-chloro-4-methyl-N-sodiobenzene-1-sulfonamide trihydrate

ChemBase ID: 102968
Molecular Formular: C7H13ClNNaO5S
Molecular Mass: 281.68959
Monoisotopic Mass: 281.01006548
SMILES and InChIs

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

Cite this record

CBID:102968 http://www.chembase.cn/molecule-102968.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9335  LogD (pH = 7.4) 0.9335 
Log P 0.9335  Molar Refractivity 47.7934 cm3
Polarizability 20.932407 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: passes test expand Show data source
Melting Point
167-170 °C(lit.) expand Show data source
Decomposes prior to melting expand Show data source
Flash Point
192 °C (closed cup) expand Show data source
192 °C expand Show data source
377.6 °F expand Show data source
Density
bulk density 540 - 680 kg/m3 expand Show data source
pH
8.0-10.0 (25 °C, 5%) expand Show data source
8-10 (20 °C, 5%) expand Show data source
Storage Condition
2-8°C, Store Under Nitrogen, Protect from light expand Show data source
RTECS
XT5616800 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1481 expand Show data source
3263 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
5.1 expand Show data source
8 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Australian Hazchem
2WE expand Show data source
Risk Statements
22-31-34-42 expand Show data source
R:22-31-34-42 expand Show data source
Safety Statements
7-22-26-36/37/39-45 expand Show data source
S:7-22-26-45-36/37/39 expand Show data source
EU Classification
O2 expand Show data source
EU Hazard Identification Number
5.1B expand Show data source
Emergency Response Guidebook(ERG) Number
140 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
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 expand Show data source
RID/ADR
UN 3263 8/PG 3 expand Show data source
Supplemental Hazard Statements
Contact with acids liberates toxic gas. expand Show data source
Purity
≥98.0% expand Show data source
≥98.0% (RT) expand Show data source
≥99% expand Show data source
98% expand Show data source
98.0-103.0% (ACS specification) expand Show data source
98-103% expand Show data source
Grade
ACS reagent expand Show data source
JIS special grade expand Show data source
Ph Eur expand Show data source
puriss. p.a. expand Show data source
purum p.a. expand Show data source
Reag. Ph. Eur. expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
complies for appearance of solution expand Show data source
passes test for determination of bromide expand Show data source
Impurities
<1.5% insolubles (alcohol) expand Show data source
≤1.5% insoluble in ethanol expand Show data source
≤2% insoluble in ethanol expand Show data source
ortho compounds, complies expand Show data source
Quality
for the detection of halogens and bromate expand Show data source
meets analytical specification of Ph. Eur., BP expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
Linear Formula
CH3C6H4SO2NClNa · 3H2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150115 external link
Crystalline
Sodium Salt
Trihydrate
Reagent for selective oxidation of methionine.
Sigma Aldrich - 402869 external link
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 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Trout, G.E., Anal. Biochem. , 93 : 419 (1979).
  • • For Chloramine-T iodination kits and 125 I, please see the Radiochemicals Section.
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PATENTS

PATENTS

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INTERNET

INTERNET

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