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851340-81-3 molecular structure
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6-(4-formylphenyl)pyridine-3-carbonitrile

ChemBase ID: 40378
Molecular Formular: C13H8N2O
Molecular Mass: 208.21542
Monoisotopic Mass: 208.06366289
SMILES and InChIs

SMILES:
c1(cnc(cc1)c1ccc(cc1)C=O)C#N
Canonical SMILES:
O=Cc1ccc(cc1)c1ccc(cn1)C#N
InChI:
InChI=1S/C13H8N2O/c14-7-11-3-6-13(15-8-11)12-4-1-10(9-16)2-5-12/h1-6,8-9H
InChIKey:
QHBXHUMKKRNYKM-UHFFFAOYSA-N

Cite this record

CBID:40378 http://www.chembase.cn/molecule-40378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-formylphenyl)pyridine-3-carbonitrile
IUPAC Traditional name
6-(4-formylphenyl)pyridine-3-carbonitrile
Synonyms
4-(5-Cyanopyridin-2-yl)benzaldehyde
6-(4-Formylphenyl)pyridine-3-carbonitrile
6-(4-Formylphenyl)nicotinonitrile
CAS Number
851340-81-3
MDL Number
MFCD08276960
PubChem SID
162045141
PubChem CID
18525973

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3572426  LogD (pH = 7.4) 2.3572476 
Log P 2.3572476  Molar Refractivity 60.9709 cm3
Polarizability 24.137695 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
200 - 202 °C expand Show data source
200-202°C expand Show data source
Storage Warning
Harmful/Store under Argon 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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