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65169-38-2 molecular structure
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2-chloro-4-methylpyridine-3-carbonitrile

ChemBase ID: 53961
Molecular Formular: C7H5ClN2
Molecular Mass: 152.581
Monoisotopic Mass: 152.01412585
SMILES and InChIs

SMILES:
c1cnc(c(c1C)C#N)Cl
Canonical SMILES:
N#Cc1c(C)ccnc1Cl
InChI:
InChI=1S/C7H5ClN2/c1-5-2-3-10-7(8)6(5)4-9/h2-3H,1H3
InChIKey:
BXUFVXSRHLSIMN-UHFFFAOYSA-N

Cite this record

CBID:53961 http://www.chembase.cn/molecule-53961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-methylpyridine-3-carbonitrile
IUPAC Traditional name
2-chloro-4-methylpyridine-3-carbonitrile
Synonyms
2-Chloro-4-methyl-nicotinonitrile
CAS Number
65169-38-2
MDL Number
MFCD07082888
PubChem SID
162058724
PubChem CID
12387736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
058874 external link Add to cart Please log in.
Data Source Data ID
PubChem 12387736 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9493127  LogD (pH = 7.4) 1.9493128 
Log P 1.9493128  Molar Refractivity 40.53 cm3
Polarizability 14.98998 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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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