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53896-49-4 molecular structure
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pyridazine-3-carbonitrile

ChemBase ID: 54677
Molecular Formular: C5H3N3
Molecular Mass: 105.09742
Monoisotopic Mass: 105.03269711
SMILES and InChIs

SMILES:
c1(cccnn1)C#N
Canonical SMILES:
c1ccnnc1C#N
InChI:
InChI=1S/C5H3N3/c6-4-5-2-1-3-7-8-5/h1-3H
InChIKey:
PJESVVYWPFAJCS-UHFFFAOYSA-N

Cite this record

CBID:54677 http://www.chembase.cn/molecule-54677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridazine-3-carbonitrile
IUPAC Traditional name
pyridazine-3-carbonitrile
Synonyms
Pyridazine-3-carbonitrile
3-Cyanopyridazine
3-Cyanopyridazine
3-Cyano-1,2-diazine
Pyridazine-3-carbonitrile
3-pyridazinecarbonitrile
CAS Number
53896-49-4
MDL Number
MFCD09881239
PubChem SID
162059440
PubChem CID
13642940

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.017749928  LogD (pH = 7.4) 0.01774995 
Log P 0.017749952  Molar Refractivity 29.114 cm3
Polarizability 10.393614 Å3 Polar Surface Area 49.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43-45°C expand Show data source
43-45°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download 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
9-26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
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
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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