Pyridazine-3-carbonitrile - CAS 53896-49-4

Catalog:	BB028387
Product Name:	Pyridazine-3-carbonitrile
CAS:	53896-49-4
Synonyms:	pyridazine-3-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	pyridazine-3-carbonitrile
Description:	Pyridazine-3-carbonitrile (CAS# 53896-49-4) is a useful research chemical.
Molecular Weight:	105.10
Molecular Formula:	C5H3N3
Canonical SMILES:	C1=CC(=NN=C1)C#N
InChI:	InChI=1S/C5H3N3/c6-4-5-2-1-3-7-8-5/h1-3H
InChI Key:	PJESVVYWPFAJCS-UHFFFAOYSA-N
Purity:	97.0 %
Appearance:	White to faint yellow to yellow or faint brown to brown powder or crystals
MDL:	MFCD09881239
LogP:	0.34828

Publication Number	Title	Priority Date
WO-2015090599-A1	Fluoromethyl-substituted pyrrole carboxamides iv	20131219
WO-2015090600-A1	Fluoromethyl-substituted pyrrole carboxamides as cav2.2 calcium channel blockers	20131219
WO-2015090603-A1	Fluoromethyl-substituted pyrrole carboxamides iii	20131219
EP-2923573-A1	Method for promoting plant growth	20121109
EP-2923574-A1	Method for promoting plant growth	20121109

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	112
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	105.032697108
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	105.032697108
Rotatable Bond Count:	0
Topological Polar Surface Area:	49.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1