1-Imidazolecarbonitrile - CAS 36289-36-8

Catalog:	BB022930
Product Name:	1-Imidazolecarbonitrile
CAS:	36289-36-8
Synonyms:	1-imidazolecarbonitrile; imidazole-1-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	imidazole-1-carbonitrile
Description:	It has been examined as a ligand and as a pseudo-cyanide.
Molecular Weight:	93.09
Molecular Formula:	C4H3N3
Canonical SMILES:	C1=CN(C=N1)C#N
InChI:	InChI=1S/C4H3N3/c5-3-7-2-1-6-4-7/h1-2,4H
InChI Key:	SLPWXZZHNSOZPX-UHFFFAOYSA-N
Boiling Point:	185-189 °C
Density:	1.16 g/cm³
LogP:	0.21228

Publication Number	Title	Priority Date
US-2021237022-A1	Capturing oligonucleotides in spatial transcriptomics	20200131
US-2021079458-A1	Amplification method of a single stranded dna	20190912
EP-3789494-A1	Method for obtaining purified bacterial polysaccharides	20190906
US-2021070890-A1	Method for obtaining purified bacterial polysaccharides	20190906
CN-110590771-A	[1,5-a ] -pyridylimidazole-1-nitrile and chemical synthesis method thereof	20190905

PMID	Publication Date	Title	Journal
15285664	20040809	4-cyanoimidazolate: a new pseudo-cyanide?	Inorganic chemistry
12444636	20021129	2-pyrazinylnitrene and 4-pyrimidylnitrene. Ring expansion to 1,3,5-triazacyclohepta-1,2,4,6-tetraene and ring opening to (2-Isocyanovinyl)carbodiimide	The Journal of organic chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501
Signal Word:	Danger

Complexity:	101
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	93.032697108
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	93.032697108
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2