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306977-91-3 molecular structure
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2-chloro-6-(4-methoxyphenyl)pyridine-3-carbonitrile

ChemBase ID: 297507
Molecular Formular: C13H9ClN2O
Molecular Mass: 244.67636
Monoisotopic Mass: 244.0403406
SMILES and InChIs

SMILES:
COc1ccc(cc1)c1ccc(c(n1)Cl)C#N
Canonical SMILES:
COc1ccc(cc1)c1ccc(c(n1)Cl)C#N
InChI:
InChI=1S/C13H9ClN2O/c1-17-11-5-2-9(3-6-11)12-7-4-10(8-15)13(14)16-12/h2-7H,1H3
InChIKey:
PELDIRQBLYTDBQ-UHFFFAOYSA-N

Cite this record

CBID:297507 http://www.chembase.cn/molecule-297507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-6-(4-methoxyphenyl)pyridine-3-carbonitrile
IUPAC Traditional name
2-chloro-6-(4-methoxyphenyl)pyridine-3-carbonitrile
Synonyms
2-Chloro-6-(4-methoxyphenyl)nicotinonitrile
2-Chloro-6-(4-methoxyphenyl)pyridine-3-carbonitrile
2-Chloro-3-cyano-6-(4-methoxyphenyl)pyridine
2-氯-3-氰基-6-(4-甲氧基苯基)吡啶
CAS Number
306977-91-3
MDL Number
MFCD00215274
PubChem SID
180683038
PubChem CID
2768878

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 2768878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3112957  LogD (pH = 7.4) 3.3112957 
Log P 3.3112957  Molar Refractivity 66.7162 cm3
Polarizability 26.673868 Å3 Polar Surface Area 45.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148°C dec. expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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