3-Pyridinecarbonitrile - CAS 100-54-9

Technical Data

IUPAC Name:	pyridine-3-carbonitrile
Description:	3-Pyridinecarbonitrile (CAS# 100-54-9) is used in the preparation of arylthiazolines and arylimidazolines via dibromodimethylhydantoin-catalyzed condensation of aryl nitriles with ethylene diamine or aminoethanethiol.
Molecular Weight:	104.11
Molecular Formula:	C6H4N2
Canonical SMILES:	C1=CC(=CN=C1)C#N
InChI:	InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
InChI Key:	GZPHSAQLYPIAIN-UHFFFAOYSA-N
Boiling Point:	201 °C
Melting Point:	47-51°C
Flash Point:	84°C
Purity:	98 %
Density:	1.159 g/cm³
Solubility:	Soluble in hot petroleum ether
Appearance:	White to off-white to yellow to brown solid
Storage:	Inert atmosphere, Room Temperature
MDL:	MFCD00006372
LogP:	0.95328
Refractive Index:	1.542
Stability:	Incompatible with strong oxidizing agents, strong reducing agents, strong acids, strong bases.
Vapor Pressure:	1.94mmHg at 25°C

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

Publication Number	Title	Priority Date
CN-113321614-A	Recycling method of nicotinamide crystallization mother liquor	20210802
CN-113429343-A	Method for purifying 4-cyanopyridine by using static crystallization	20210728
CN-113461605-A	Method and device for synthesizing 3-aminopyridine by using microchannel reactor	20210728
CN-113248428-A	Improvements in processes for preparing N-oxides using 3-cyanopyridines	20210625
CN-113372266-A	Process for preparing N-oxide from 3-cyanopyridine with reduced catalyst consumption	20210625

PMID	Publication Date	Title	Journal
24809814	20140626	Orally active 7-substituted (4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitriles as active-site inhibitors of sphingosine 1-phosphate lyase for the treatment of multiple sclerosis	Journal of medicinal chemistry
22545772	20120614	Use of small-molecule crystal structures to address solubility in a novel series of G protein coupled receptor 119 agonists: optimization of a lead and in vivo evaluation	Journal of medicinal chemistry
22594255	20120501	Synthesis and anti-inflammatory evaluation of new substituted 1-(3-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole derivatives	Acta poloniae pharmaceutica
22428902	20120411	Palladium(II) containing γ-Keggin silicodecatungstate that efficiently catalyzes hydration of nitriles	Journal of the American Chemical Society
22344905	20120201	An approach to the chemotaxonomic differentiation of two European dog's mercury species: Mercurialis annua L. and M. perennis L	Chemistry & biodiversity

Complexity:	111
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	104.037448136
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	104.037448136
Rotatable Bond Count:	0
Topological Polar Surface Area:	36.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2