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16201-96-0 molecular structure
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1-[4-(2-phenyldiazen-1-yl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione

ChemBase ID: 158710
Molecular Formular: C16H11N3O2
Molecular Mass: 277.27744
Monoisotopic Mass: 277.08512661
SMILES and InChIs

SMILES:
c1ccc(cc1)/N=N/c1ccc(cc1)N1C(=O)C=CC1=O
Canonical SMILES:
O=C1C=CC(=O)N1c1ccc(cc1)/N=N/c1ccccc1
InChI:
InChI=1S/C16H11N3O2/c20-15-10-11-16(21)19(15)14-8-6-13(7-9-14)18-17-12-4-2-1-3-5-12/h1-11H
InChIKey:
DVNPYLMPVFDKGZ-UHFFFAOYSA-N

Cite this record

CBID:158710 http://www.chembase.cn/molecule-158710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(2-phenyldiazen-1-yl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
IUPAC Traditional name
1-[4-(2-phenyldiazen-1-yl)phenyl]pyrrole-2,5-dione
Synonyms
4-(N-Maleimido)azobenzene
4-Phenylazomaleinanil
4-苯氮霉素
CAS Number
16201-96-0
EC Number
240-330-4
MDL Number
MFCD00005506
Beilstein Number
236610
PubChem SID
162252846
24898251
PubChem CID
85328

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 85328 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6516223  LogD (pH = 7.4) 3.6516252 
Log P 3.6516252  Molar Refractivity 82.3447 cm3
Polarizability 29.220938 Å3 Polar Surface Area 62.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
162-165 °C(lit.) expand Show data source
162-165°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C16H11N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P18608 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dienophile with the azobenzene chromophore, useful for the isolation of dienes as colored crystalline adducts: J. Chem. Soc., 2970 (1955).
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PATENTS

PATENTS

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INTERNET

INTERNET

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