Methyl propiolate - CAS 922-67-8

Catalog:	BB040470
Product Name:	Methyl propiolate
CAS:	922-67-8
Synonyms:	methyl prop-2-ynoate

Technical Data

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Computed Properties

IUPAC Name:	methyl prop-2-ynoate
Description:	Methyl propiolate (CAS# 922-67-8) is used as a reagent in the synthesis of a novel class of salicylic acid derivatives for inhibiting the protein tyrosine phosphatase YopH from Yersinia pestis.
Molecular Weight:	84.07
Molecular Formula:	C4H4O2
Canonical SMILES:	COC(=O)C#C
InChI:	InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3
InChI Key:	IMAKHNTVDGLIRY-UHFFFAOYSA-N
Boiling Point:	103-105 °C
Purity:	> 98.0 % (GC)
Density:	0.94 g/cm³
Appearance:	Colourless to light yellow liquid
MDL:	MFCD00008572
LogP:	-0.20740

Publication Number	Title	Priority Date
WO-2021209265-A1	Tricyclic pesticidal compounds	20200414
WO-2021203007-A1	Substituted 5-hydroxyindole compounds as modulators of alpha-1 antitrypsin	20200403
WO-2021179274-A1	ErbB RECEPTOR INHIBITORS AS ANTI-TUMOR AGENTS	20200313
WO-2021155320-A1	Compounds and uses thereof	20200129
WO-2021028645-A1	Plasma kallikrein inhibitors	20190809

PMID	Publication Date	Title	Journal
23011385	20121114	Experimental and theoretical study of the [3 + 2] cycloaddition of carbonyl ylides with alkynes	Organic & biomolecular chemistry
22911065	20121021	Reactivity of 16-electron half-sandwich cobalt compounds containing a chelating 1,2-dicarba-closo-dodecaborane-1,2-dithiolate ligand towards methyl propiolate and dithio ligands	Dalton transactions (Cambridge, England : 2003)
22913266	20120921	High-pressure-promoted Diels-Alder approach to biaryls: application to the synthesis of the cannabinols family	The Journal of organic chemistry
22703183	20120627	Cobalt-promoted B-H and C-H activation: facile B-C coupling of carboranedithiolate and cyclopentadienyl	Journal of the American Chemical Society
22521424	20120601	Synthesis of ferrocene-labeled steroids via copper-catalyzed azide-alkyne cycloaddition. Reactivity difference between 2β-, 6β- and 16β-azido-androstanes	Steroids

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Related Functional Groups

Carbonyl Compounds

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N-Methyl-N-propylcarbamoyl Chloride
[1427004-19-0]
DBCO-PEG4-NHS ester
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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GHS Hazard Statement:	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	95.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	84.021129366
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	84.021129366
Rotatable Bond Count:	1
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6