Ethyl 2-Cyanobutanoate - CAS 1619-58-5

Catalog:	BB011805
Product Name:	Ethyl 2-Cyanobutanoate
CAS:	1619-58-5
Synonyms:	2-cyanobutanoic acid ethyl ester; ethyl 2-cyanobutanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 2-cyanobutanoate
Description:	Ethyl 2-Cyanobutanoate (CAS# 1619-58-5) is a useful research chemical.
Molecular Weight:	141.17
Molecular Formula:	C7H11NO2
Canonical SMILES:	CCC(C#N)C(=O)OCC
InChI:	InChI=1S/C7H11NO2/c1-3-6(5-8)7(9)10-4-2/h6H,3-4H2,1-2H3
InChI Key:	FCISHUHNFYJJDU-UHFFFAOYSA-N
Boiling Point:	201.7 °C at 760 mmHg
Density:	0.998 g/cm³
MDL:	MFCD02258598
LogP:	1.09928

Publication Number	Title	Priority Date
US-2020317660-A1	Quinazolinone Compound and Application Thereof	20171113
WO-2017156181-A1	3-phosphoglycerate dehydrogenase inhibitors and uses thereof	20160309
US-2017028099-A1	Method for the production of poly(2-octyl cyanoacrylate)-polyisobutylene co-network, and super initiators therefor	20140514
EP-3134405-A1	Heteroaromatic compounds and their use as dopamine d1 ligands	20140425
EP-3134405-B1	Heteroaromatic compounds and their use as dopamine d1 ligands	20140425

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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+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	156
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	141.078978594
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	141.078978594
Rotatable Bond Count:	4
Topological Polar Surface Area:	50.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3