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127-65-1 molecular structure
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sodium chloro(4-methylbenzenesulfonyl)azanide

ChemBase ID: 111686
Molecular Formular: C7H7ClNNaO2S
Molecular Mass: 227.64375
Monoisotopic Mass: 226.97837143
SMILES and InChIs

SMILES:
[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl
Canonical SMILES:
Cl[N-]S(=O)(=O)c1ccc(cc1)C.[Na+]
InChI:
InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1
InChIKey:
VDQQXEISLMTGAB-UHFFFAOYSA-N

Cite this record

CBID:111686 http://www.chembase.cn/molecule-111686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium chloro(4-methylbenzenesulfonyl)azanide
IUPAC Traditional name
potassium chloro(4-methylbenzenesulfonyl)azanide
sodium chloramine T anion
Synonyms
CHLORAMINE T
sodium chloro[(4-methylbenzene)sulfonyl]azanide
Chloramine-T trihydrate, ACS
Sodium chloro(tosyl)amide
N-chloro para-toluenesulfonylamide
sodium chloro[(4-methyl phenyl)sulfonyl]azanide
chloramine-T
Chloramine-T
氯胺T三水合物, ACS
CAS Number
127-65-1
7080-50-4
EC Number
204-854-7
MDL Number
MFCD00000522
MFCD00149066
Beilstein Number
3924168
Merck Index
142075
PubChem SID
162096697
PubChem CID
3641960
10198484
CHEBI ID
53782
ATC CODE
D08AX04
QP53AB04
CHEMBL
1697734
Chemspider ID
2876055
KEGG ID
D02445
Unique Ingredient Identifier
4IU6VSV0EI
Wikipedia Title
Chloramine-T

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8874645  H Acceptors
H Donor LogD (pH = 5.5) 2.681039 
LogD (pH = 7.4) 2.761803  Log P 1.8549125 
Molar Refractivity 47.7934 cm3 Polarizability 19.019753 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
15% in water (25 °C)
7.5% in rectified spirit (20 °C)
insoluble in benzene and ethers
expand Show data source
Apperance
Crystalline expand Show data source
white powder expand Show data source
Melting Point
167-170°C expand Show data source
releases chlorine at 130 °C
solid melts at 167–169 °C
expand Show data source
Flash Point
192°C(377°F) expand Show data source
Density
1.4 g/cm3 expand Show data source
Hydrophobicity(logP)
1.669 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
XT5616800 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN3263 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-31-34-42 expand Show data source
R:22-31-34-42 expand Show data source
R22 R31 R34 R42 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
S1/2 S7 S22 S26 S36/37/39 S45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
Main Hazard
Corrosive expand Show data source
GHS Hazard statements
H301-H334-H314-H318 expand Show data source
GHS Precautionary statements
P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98.0-103.0% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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