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98645-43-3 molecular structure
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2-chloro-4-methoxypyridine-3-carbonitrile

ChemBase ID: 90051
Molecular Formular: C7H5ClN2O
Molecular Mass: 168.5804
Monoisotopic Mass: 168.00904047
SMILES and InChIs

SMILES:
n1c(c(c(cc1)OC)C#N)Cl
Canonical SMILES:
COc1ccnc(c1C#N)Cl
InChI:
InChI=1S/C7H5ClN2O/c1-11-6-2-3-10-7(8)5(6)4-9/h2-3H,1H3
InChIKey:
MOKUXMQJIYHZCA-UHFFFAOYSA-N

Cite this record

CBID:90051 http://www.chembase.cn/molecule-90051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-methoxypyridine-3-carbonitrile
IUPAC Traditional name
2-chloro-4-methoxypyridine-3-carbonitrile
Synonyms
2-Chloro-4-methoxynicotinonitrile
2-Chloro-4-methoxypyridine-3-carbonitrile
2-Chloro-3-cyano-4-methoxypyridine
2-Chloro-3-cyano-4-methoxypyridine
2-Chloro-4-methoxynicotinonitrile
2-氯-3-氰基-4-甲氧基吡啶
CAS Number
98645-43-3
MDL Number
MFCD00975444
PubChem SID
162076906
PubChem CID
1470930

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1470930 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2782198  LogD (pH = 7.4) 1.2782202 
Log P 1.2782202  Molar Refractivity 41.952 cm3
Polarizability 15.7853985 Å3 Polar Surface Area 45.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% 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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