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5444-01-9 molecular structure
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4-methylpyridine-3-carbonitrile

ChemBase ID: 13671
Molecular Formular: C7H6N2
Molecular Mass: 118.13594
Monoisotopic Mass: 118.0530982
SMILES and InChIs

SMILES:
c1c(c(ccn1)C)C#N
Canonical SMILES:
N#Cc1cnccc1C
InChI:
InChI=1S/C7H6N2/c1-6-2-3-9-5-7(6)4-8/h2-3,5H,1H3
InChIKey:
XLAPHZHNODDMDD-UHFFFAOYSA-N

Cite this record

CBID:13671 http://www.chembase.cn/molecule-13671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylpyridine-3-carbonitrile
IUPAC Traditional name
4-methylpyridine-3-carbonitrile
Synonyms
3-Cyano-4-methylpyridine
4-Methylnicotinonitrile
3-Cyano-4-picoline
4-Methylnicotinonitrile
3-Cyano-4-methylpyridine
3-Cyano-4-methylpyridine
4-Methyl-nicotinonitrile
3-氰基-4-甲基吡啶
CAS Number
5444-01-9
5444/1/9
MDL Number
MFCD00234272
Beilstein Number
112016
PubChem SID
160976978
PubChem CID
227806

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1248101  LogD (pH = 7.4) 1.1250874 
Log P 1.125091  Molar Refractivity 34.6639 cm3
Polarizability 13.0237055 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
41-44°C expand Show data source
41-44°C expand Show data source
Boiling Point
108-111°C/20mm expand Show data source
108-111°C/20mm expand Show data source
Storage Warning
Harmful/Keep Cold expand Show data source
IRRITANT, KEEP COLD expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/38 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 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
Purity
97% 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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