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5392-67-6 molecular structure
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1-(4-nitrophenyl)-3-[4-(2-phenyldiazen-1-yl)phenyl]triaz-1-ene

ChemBase ID: 107445
Molecular Formular: C18H14N6O2
Molecular Mass: 346.34276
Monoisotopic Mass: 346.11782372
SMILES and InChIs

SMILES:
[O-][N+](=O)c1ccc(cc1)/N=N/Nc1ccc(cc1)/N=N/c1ccccc1
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)/N=N/Nc1ccc(cc1)/N=N/c1ccccc1
InChI:
InChI=1S/C18H14N6O2/c25-24(26)18-12-10-17(11-13-18)22-23-21-16-8-6-15(7-9-16)20-19-14-4-2-1-3-5-14/h1-13H,(H,21,22)
InChIKey:
SMMIDVLUFMPWFN-UHFFFAOYSA-N

Cite this record

CBID:107445 http://www.chembase.cn/molecule-107445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-nitrophenyl)-3-[4-(2-phenyldiazen-1-yl)phenyl]triaz-1-ene
IUPAC Traditional name
1-(4-nitrophenyl)-3-[4-(2-phenyldiazen-1-yl)phenyl]triaz-1-ene
Synonyms
CADION
1-(4-Nitrophenyl)-3-(4-phenylazophenyl)triazene
Cadion
对硝基苯重氮氨基偶氮苯
镉试剂
CAS Number
5392-67-6
EC Number
226-395-1
MDL Number
MFCD00007308
Beilstein Number
935340
PubChem SID
162093902
24852523
PubChem CID
79359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.643711  H Acceptors
H Donor LogD (pH = 5.5) 6.2678823 
LogD (pH = 7.4) 6.267893  Log P 6.267893 
Molar Refractivity 107.027 cm3 Polarizability 35.81895 Å3
Polar Surface Area 107.29 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
15-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥98.0% expand Show data source
≥98.0% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Quality
for spectrophotometric det. of Cd, Ni expand Show data source
Empirical Formula (Hill Notation)
C18H14N6O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203764 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 20860 external link
Other Notes
Reagent for the determination of Cadmium(II)1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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