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50847-06-8 molecular structure
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2-phenyl-1H-imidazole-4,5-dicarbonitrile

ChemBase ID: 40356
Molecular Formular: C11H6N4
Molecular Mass: 194.19214
Monoisotopic Mass: 194.05924621
SMILES and InChIs

SMILES:
c1(c(nc([nH]1)c1ccccc1)C#N)C#N
Canonical SMILES:
N#Cc1[nH]c(nc1C#N)c1ccccc1
InChI:
InChI=1S/C11H6N4/c12-6-9-10(7-13)15-11(14-9)8-4-2-1-3-5-8/h1-5H,(H,14,15)
InChIKey:
PGSHQANDAMACEF-UHFFFAOYSA-N

Cite this record

CBID:40356 http://www.chembase.cn/molecule-40356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-1H-imidazole-4,5-dicarbonitrile
IUPAC Traditional name
2-phenyl-1H-imidazole-4,5-dicarbonitrile
Synonyms
2-Phenyl-1H-imidazole-4,5-dicarbonitrile
4,5-Dicyano-2-phenylimidazole
CAS Number
50847-06-8
MDL Number
MFCD05863325
PubChem SID
162045119
PubChem CID
820939

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 820939 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.558402  H Acceptors
H Donor LogD (pH = 5.5) 1.8942748 
LogD (pH = 7.4) 1.7040426  Log P 1.8975899 
Molar Refractivity 65.0631 cm3 Polarizability 21.087706 Å3
Polar Surface Area 76.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192 - 196 (dec) °C expand Show data source
192-196°C(dec) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P361-P405-P501 expand Show data source
Purity
>95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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