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10177-10-3 molecular structure
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2-chloro-5-phenylpyridine-3-carbonitrile

ChemBase ID: 41635
Molecular Formular: C12H7ClN2
Molecular Mass: 214.65038
Monoisotopic Mass: 214.02977591
SMILES and InChIs

SMILES:
c1(c(ncc(c1)c1ccccc1)Cl)C#N
Canonical SMILES:
N#Cc1cc(cnc1Cl)c1ccccc1
InChI:
InChI=1S/C12H7ClN2/c13-12-10(7-14)6-11(8-15-12)9-4-2-1-3-5-9/h1-6,8H
InChIKey:
DBOYDCQWVLJOJG-UHFFFAOYSA-N

Cite this record

CBID:41635 http://www.chembase.cn/molecule-41635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-phenylpyridine-3-carbonitrile
IUPAC Traditional name
2-chloro-5-phenylpyridine-3-carbonitrile
Synonyms
2-Chloro-5-phenylnicotinonitrile
2-Chloro-5-phenylnicotinonitrile
2-Chloro-5-phenylpyridine-3-carbonitrile
2-Chloro-3-cyano-5-phenylpyridine
2-氯-3-氰基-5苯基吡啶
CAS Number
10177-10-3
MDL Number
MFCD00231610
PubChem SID
162046398
PubChem CID
2764043

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764043 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0831168  LogD (pH = 7.4) 3.0831168 
Log P 3.0831168  Molar Refractivity 60.625 cm3
Polarizability 24.173283 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143 - 147 °C expand Show data source
143-147°C expand Show data source
143-147°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download 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
false expand Show data source
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
>95% expand Show data source
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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