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Ethyl isocyanate

CAS No.:
109-90-0
Catalog Number:
AG0038C9
Molecular Formula:
C3H5NO
Molecular Weight:
71.0779
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Product Description
Catalog Number:
AG0038C9
Chemical Name:
Ethyl isocyanate
CAS Number:
109-90-0
Molecular Formula:
C3H5NO
Molecular Weight:
71.0779
MDL Number:
MFCD00002042
IUPAC Name:
isocyanatoethane
InChI:
InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3
InChI Key:
WUDNUHPRLBTKOJ-UHFFFAOYSA-N
SMILES:
CCN=C=O
EC Number:
203-717-9
UNII:
B02YQ4MIR0
NSC Number:
89687
UN Number:
2481
Properties
Complexity:
53.9  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
71.037g/mol
Formal Charge:
0
Heavy Atom Count:
5  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
71.079g/mol
Monoisotopic Mass:
71.037g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Literature
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Bimolecular reaction via the successive introduction of two substrates into the crystals of networked molecular cages. Journal of the American Chemical Society 20111214
Direct covalent post-synthetic chemical modification of Cr-MIL-101 using nitrating acid. Chemical communications (Cambridge, England) 20110314
Synthesis, antiproliferative activity evaluation and structure-activity relationships of novel aromatic urea and amide analogues of N-phenyl-N'-(2-chloroethyl)ureas. European journal of medicinal chemistry 20100701
Convenient headspace gas chromatographic determination of azide in blood and plasma. Journal of analytical toxicology 20091001
Validation of transferability of DBA derivatization and LC-MS/MS determination method for isocyanates via an interlaboratory comparison. The Annals of occupational hygiene 20081101
Dipolar cycloaddition of ethyl isocyanoacetate to 3-chloro-2-(methylthio)/2-(methylsulfonyl)quinoxalines: highly regio- and chemoselective synthesis of substituted imidazo[1,5-a]quinoxaline-3-carboxylates. The Journal of organic chemistry 20070622
Validation of a diffusive sampling method for airborne low-molecular isocyanates using 4-nitro-7-piperazinobenzo-2-oxa-1,3-diazole-impregnated filters and liquid chromatography-tandem mass spectrometry. Journal of chromatography. A 20061117
Synthesis and evaluation of 3-aminopropionyl substituted fentanyl analogues for opioid activity. Bioorganic & medicinal chemistry letters 20060915
Cyclization reactions of acylium and thioacylium ions with isocyanates and isothiocyanates: gas phase synthesis of 3,4-dihydro-2,4-dioxo-2H-1,3,5-oxadiazinium ions. Journal of the American Society for Mass Spectrometry 20051001
Validation of a solvent-free sampler for the determination of low molecular weight aliphatic isocyanates under thermal degradation conditions. Journal of occupational and environmental hygiene 20050901
Diversity-oriented synthesis of functionalized pyrrolo[3,2-d]pyrimidines with variation of the pyrimidine ring nitrogen substituents. The Journal of organic chemistry 20030905
A practical synthesis of cabergoline. The Journal of organic chemistry 20021004
Properties