Ethyl 2-Cyanopropanoate - CAS 1572-99-2

Catalog:	BB011306
Product Name:	Ethyl 2-Cyanopropanoate
CAS:	1572-99-2
Synonyms:	2-cyanopropanoic acid ethyl ester; ethyl 2-cyanopropanoate

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Computed Properties

IUPAC Name:	ethyl 2-cyanopropanoate
Description:	Ethyl 2-Cyanopropanoate (CAS# 1572-99-2) is a building block used in many organic reactions such as the preparation of highly substituted benzenes.
Molecular Weight:	127.14
Molecular Formula:	C6H9NO2
Canonical SMILES:	CCOC(=O)C(C)C#N
InChI:	InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3
InChI Key:	MIHRVXYXORIINI-UHFFFAOYSA-N
Boiling Point:	194.5 °C at 760 mmHg
Density:	1.01 g/cm³
LogP:	0.70918

Publication Number	Title	Priority Date
WO-2021173523-A1	Hot melt extruded solid dispersions containing a bcl2 inhibitor	20200224
EP-3858439-A1	Amide derivatives having multimodal activity against pain	20200203
WO-2021139794-A1	Crystal form of pyrrolidinyl urea derivative and application thereof	20200110
WO-2021139795-A1	Method for preparing pyrrolidinyl urea derivative	20200110
JP-2021095364-A	Azinylazole compound and pest control agent (1)	20191217

PMID	Publication Date	Title	Journal
21691647	20110921	Neutral and cationic chiral NCN pincer nickel(II) complexes with 1,3-bis(2'-imidazolinyl)benzenes: synthesis and characterization	Dalton transactions (Cambridge, England : 2003)
12698433	20030414	Double bonds in motion: bis(oxazolinylmethyl)pyrroles and their metal-induced planarization to a new class of rigid chiral C2-symmetric complexes	Chemistry (Weinheim an der Bergstrasse, Germany)
12636394	20030321	Palladium-catalyzed hydrocarbonation and hydroamination of 3,3-dihexylcyclopropene with pronucleophiles	The Journal of organic chemistry

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Related Functional Groups

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[17746-05-3]
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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P310, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, P405, and P501
Signal Word:	Danger

Complexity:	144
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.063328530
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	127.063328530
Rotatable Bond Count:	3
Topological Polar Surface Area:	50.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9