N-(β-Cyanoethyl)caprolactam - CAS 7336-15-4

Name: N-(β-Cyanoethyl)caprolactam
Brand: BOC Sciences
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Catalog:	BB069120
Product Name:	N-(β-Cyanoethyl)caprolactam
CAS:	7336-15-4
Synonyms:	Hexahydro-2-oxo-1H-azepine-1-propanenitrile; N-(2-Cyanoethyl)-ε-caprolactam; N-(β-Cyanethyl)-ε-caprolactam; N-(β-Cyanethyl)-ξ-caprolactam; N-(β-Cyanoethyl)-ε-caprolactam

Technical Data

IUPAC Name:	3-(2-oxoazepan-1-yl)propanenitrile
Description:	N-(β-Cyanoethyl)caprolactam is a useful chemical compound in Schimidt reaction of oxazolo[3,2-a]azepinium salt and [1,3]oxazino[3,2-a]azepinium salt.
Molecular Weight:	166.22
Molecular Formula:	C9H14N2O
Canonical SMILES:	C1CCC(=O)N(CC1)CCC#N
InChI:	InChI=1S/C9H14N2O/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-5,7-8H2
InChI Key:	BATPRUOCWWXKAF-UHFFFAOYSA-N
References:	Gracias, V., et al. J. Org. Chem., et al. 61, 10 (1996).

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
Signal Word:	Warning

Complexity:	204
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.110613074
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	166.110613074
Rotatable Bond Count:	2
Topological Polar Surface Area:	44.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0