4-Pyridylacetonitrile - CAS 13121-99-8

Catalog:	BB007269
Product Name:	4-Pyridylacetonitrile
CAS:	13121-99-8
Synonyms:	2-pyridin-4-ylacetonitrile; 2-pyridin-4-ylacetonitrile

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Computed Properties

IUPAC Name:	2-pyridin-4-ylacetonitrile
Description:	4-Pyridylacetonitrile (CAS# 13121-99-8) is a useful research chemical.
Molecular Weight:	118.14
Molecular Formula:	C7H6N2
Canonical SMILES:	C1=CN=CC=C1CC#N
InChI:	InChI=1S/C7H6N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1H2
InChI Key:	BMVSAKPRNWZCPG-UHFFFAOYSA-N
Boiling Point:	258.8 °C at 760 mmHg
Density:	1.085 g/cm³
LogP:	1.14768

Publication Number	Title	Priority Date
WO-2021064073-A1	Herbicidal compounds	20191003
US-2021053952-A1	Fused Imidazole Derivatives as IL-17 Modulators	20180115
EP-3732210-A1	Composition including multiple terminally functionalized polymers	20171230
US-2020369791-A1	Composition Including Multiple Terminally Functionalized Polymers	20171230
EP-3398941-A1	Heterocyclic p2x7 antagonists	20170503

PMID	Publication Date	Title	Journal
22265948	20120401	Synthesis, spectral characterization and in vitro antimicrobial activity of some new azopyridine derivatives	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
21203052	20080726	(Z)-3-Ferrocenyl-2-(4-pyridyl)-propene-nitrile	Acta crystallographica. Section E, Structure reports online
11703111	20011119	Oxidative dehydrogenation on the alpha-carbon of 4-pyridylacetonitrile complexes of pentaammineruthenium(II)	Inorganic chemistry

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Related Functional Groups

Nitrogen Compounds

[1383427-98-2]
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Benzyl thioacetimidate hydrochloride
[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[55877-31-1]
1-Benzofuran-3-carbonitrile
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	116
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	118.053098200
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	118.053098200
Rotatable Bond Count:	1
Topological Polar Surface Area:	36.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6