Ethyl phenylcyanoacetate - CAS 4553-07-5

Catalog:	BB025918
Product Name:	Ethyl phenylcyanoacetate
CAS:	4553-07-5
Synonyms:	ethyl 2-cyano-2-phenylacetate

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Computed Properties

IUPAC Name:	ethyl 2-cyano-2-phenylacetate
Description:	Ethyl phenylcyanoacetate (CAS# 4553-07-5) is also a useful reagent for C-C bond formation by conjugate additions with vinyl sulfones.
Molecular Weight:	189.21
Molecular Formula:	C11H11NO2
Canonical SMILES:	CCOC(=O)C(C#N)C1=CC=CC=C1
InChI:	InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChI Key:	SXIRJEDGTAKGKU-UHFFFAOYSA-N
Boiling Point:	275-275 ℃
Density:	1.09 g/cm³
MDL:	MFCD00001866
LogP:	1.85688

Publication Number	Title	Priority Date
JP-2021130079-A	Liquid fixed quantity discharge device	20200218
US-2021207274-A1	Alternating current electrolysis for use in organic synthesis	20200103
WO-2021086785-A1	Bifunctional compounds	20191028
WO-2020161257-A1	3-amino-2-[2-(acylamino)pyridin-4-yl]-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one as csnk1 inhibitors	20190207
WO-2020154728-A1	Formulations capable of reacting with or removal of molecular oxygen	20190126

PMID	Publication Date	Title	Journal
17288398	20070216	Enantioselective amination of alpha-phenyl-alpha-cyanoacetate catalyzed by chiral amines incorporating the alpha-phenylethyl auxiliary	The Journal of organic chemistry
11798329	20020125	Palladium-catalyzed arylation of malonates and cyanoesters using sterically hindered trialkyl- and ferrocenyldialkylphosphine ligands	The Journal of organic chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	235
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	189.078978594
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	189.078978594
Rotatable Bond Count:	4
Topological Polar Surface Area:	50.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1