2-(2-Cyanethyl)cyclohexanone - CAS 4594-78-9

Name: 2-(2-Cyanethyl)cyclohexanone
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB026031
Product Name:	2-(2-Cyanethyl)cyclohexanone
CAS:	4594-78-9
Synonyms:	3-(2-oxocyclohexyl)propanenitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-(2-oxocyclohexyl)propanenitrile
Description:	2-(2-Cyanethyl)cyclohexanone (CAS# 4594-78-9) is a useful research chemical.
Molecular Weight:	151.21
Molecular Formula:	C9H13NO
Canonical SMILES:	C1CCC(=O)C(C1)CCC#N
InChI:	InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2
InChI Key:	SPTVCXKSSRBTMN-UHFFFAOYSA-N
Boiling Point:	138-142 °C
Density:	1.0 g/cm³
Appearance:	Liquid
MDL:	MFCD00013797
LogP:	2.04948

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[87-88-7]C6H2Cl2O4
Chloranilic acid
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[1431966-64-1]C10H17ClN2O2S
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[91552-11-3]C10H9ClO2
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid

Nitrogen Compounds

[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[32894-07-8]C9H11NS · HCl
Benzyl thioacetimidate hydrochloride
[937273-31-9]C12H14ClNO4
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[1243387-55-4]C10H8F3NO3
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[55877-31-1]C9H5NO
1-Benzofuran-3-carbonitrile
[618-40-6]C7H10N2
1-Methyl-1-phenylhydrazine

GHS Hazard Statement:	H302 (90.48%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2020088961-A1	Process for producing hydroxymethyl-alcohols	20181031
EP-3873877-A1	Process for producing hydroxymethyl-alcohols	20181031
CN-109232149-B	Synthetic method of alpha-fluoro-alpha-substituted ketone with fluorine-containing quaternary carbon central structure	20180813
WO-2019148036-A1	Compounds for the treatment of kinase-dependent disorders	20180126
US-2021040099-A1	Compounds for the Treatment of Kinase-Dependent Disorders	20180126

Complexity:	189
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.099714038
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	151.099714038
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.9 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1