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253801-11-5 molecular structure
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2-(4-formylphenyl)pyridine-4-carbonitrile

ChemBase ID: 41241
Molecular Formular: C13H8N2O
Molecular Mass: 208.21542
Monoisotopic Mass: 208.06366289
SMILES and InChIs

SMILES:
c1cnc(cc1C#N)c1ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(cc1)c1nccc(c1)C#N
InChI:
InChI=1S/C13H8N2O/c14-8-11-5-6-15-13(7-11)12-3-1-10(9-16)2-4-12/h1-7,9H
InChIKey:
UEHUHSUVKRLJGM-UHFFFAOYSA-N

Cite this record

CBID:41241 http://www.chembase.cn/molecule-41241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-formylphenyl)pyridine-4-carbonitrile
IUPAC Traditional name
2-(4-formylphenyl)pyridine-4-carbonitrile
Synonyms
2-(4-Formylphenyl)isonicotinonitrile
CAS Number
253801-11-5
MDL Number
MFCD06200959
PubChem SID
162046004
PubChem CID
2763868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3572457  LogD (pH = 7.4) 2.3572476 
Log P 2.3572476  Molar Refractivity 60.9709 cm3
Polarizability 24.13729 Å3 Polar Surface Area 53.75 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175 - 178 °C expand Show data source
175-178°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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