Benzoylacetonitrile - CAS 614-16-4

Name: Benzoylacetonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB031095
Product Name:	Benzoylacetonitrile
CAS:	614-16-4
Synonyms:	3-oxo-3-phenylpropanenitrile

Technical Data

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Computed Properties

IUPAC Name:	3-oxo-3-phenylpropanenitrile
Description:	Used as a building block for the preparation of 4H-pyrans, 2-pyridones, furans and carbocyclics.
Molecular Weight:	145.16
Molecular Formula:	C9H7NO
Canonical SMILES:	C1=CC=C(C=C1)C(=O)CC#N
InChI:	InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
InChI Key:	ZJRCIQAMTAINCB-UHFFFAOYSA-N
Boiling Point:	160 °C (10 mmHg)
Purity:	98 %
Density:	1.109 g/cm³
Appearance:	Light yellow to yellow-brown crystalline powder
MDL:	MFCD00001942
LogP:	1.78298

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Strict process parameter control to ensure product quality

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> 20,000 building blocks and intermediates from stock

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[87-88-7]C6H2Cl2O4
Chloranilic acid
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid

Nitrogen Compounds

[51355-91-0]C6H8ClN3O2
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]C4H4ClN3O2
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1281984-38-0]C8H10N4O4
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[55877-31-1]C9H5NO
1-Benzofuran-3-carbonitrile
[2006278-12-0]C13H9BrN2O
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile
[1170836-29-9]C12H12F3N5
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile

GHS Hazard Statement:	H302 (97.87%): 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

Publication Number	Title	Priority Date
US-2021101901-A1	Preparation of pyrazolo[3,4-b]pyridines as antimalarials	20191004
WO-2021067967-A1	Preparation of pyrazolo[3,4-b]pyridines as antimalarials	20191004
US-2021032251-A1	Heterobicyclic amides as inhibitors of cd38	20190731
WO-2021021986-A1	Heterobicyclic amides as inhibitors of cd38	20190731
US-2020354373-A1	Hsp90 inhibitors and uses thereof	20190508

PMID	Publication Date	Title	Journal
22989331	20121003	Rhodium-catalyzed cascade oxidative annulation leading to substituted naphtho[1,8-bc]pyrans by sequential cleavage of C(sp2)-H/C(sp3)-H and C(sp2)-H/O-H bonds	Journal of the American Chemical Society
22320234	20120217	Synthesis of benzoylacetonitriles from Pd-catalyzed carbonylation of aryl iodides and trimethylsilylacetonitrile	Organic letters
22489113	20120101	Highly regio- and stereoselective Diels-Alder cycloadditions via two-step and multicomponent reactions promoted by infrared irradiation under solvent-free conditions	International journal of molecular sciences
21886900	20110701	Synthesis of Diarylpyrazoles Containing a Phenylsulphone or Carbonitrile Moiety and their Chalcones as Possible Anti-Inflammatory Agents	Scientia pharmaceutica
21577644	20090826	2,6-Diphenyl-4-(2-thien-yl)-1,4-dihydro-pyridine-3,5-dicarbonitrile	Acta crystallographica. Section E, Structure reports online

Complexity:	183
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	145.052763847
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	145.052763847
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1