Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyridazines and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyridazines and derivatives
Alternative Parents	Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyridazine - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyridazines and derivatives. These are compounds containing a pyridazine ring, which is a six-member aromatic ring containing two nitrogen atoms at positions 1 and 2, and four carbon atoms.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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Analytical Chart:

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3 results found

Lot Number	Certificate Type	Date	Item
K2102381	Certificate of Analysis	Aug 19, 2024	P170871
K2102403	Certificate of Analysis	Aug 19, 2024	P170871
H1927024	Certificate of Analysis	Jun 23, 2022	P170871

Chemical and Physical Properties

Sensitivity	Moisture sensitive.
Flash Point(°F)	>230 °F
Flash Point(°C)	>110 °C
Melt Point(°C)	43-48°C
Molecular Weight	105.100 g/mol
XLogP3	-0.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	105.033 Da
Monoisotopic Mass	105.033 Da
Topological Polar Surface Area	49.600 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	112.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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Reviews

Pubchem Sid	488198496
Canonical Smiles	C1=CC(=NN=C1)C#N
IUPAC Name	pyridazine-3-carbonitrile
InChIKey	PJESVVYWPFAJCS-UHFFFAOYSA-N
INCHI	1S/C5H3N3/c6-4-5-2-1-3-7-8-5/h1-3H
Isomeric SMILES	C1=CC(=NN=C1)C#N
WGK Germany	3
PubChem CID	13642940
Molecular Weight	105.1

Pyridazine-3-carbonitrile - ≥97% , CAS No.53896-49-4

Specifications