3-Formylbenzonitrile - CAS 24964-64-5

Catalog:	BB018681
Product Name:	3-Formylbenzonitrile
CAS:	24964-64-5
Synonyms:	3-formylbenzonitrile

Technical Data

Safety and Hazards

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Literatures

Computed Properties

IUPAC Name:	3-formylbenzonitrile
Description:	3-Formylbenzonitrile (CAS# 24964-64-5) is a versatile reactant used in the preparation of 4-benzyl-2H-phthalazin-1-ones that are inhibitors of the Poly(ADP-ribose) polymerases PARP-1 and PARP-2.
Molecular Weight:	131.13
Molecular Formula:	C8H5NO
Canonical SMILES:	C1=CC(=CC(=C1)C=O)C#N
InChI:	InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H
InChI Key:	HGZJJKZPPMFIBU-UHFFFAOYSA-N
Boiling Point:	210 ℃
Purity:	98 %
Density:	1.15 g/cm³
Appearance:	White to light yellow cryst. powder or chunks
MDL:	MFCD00003344
LogP:	1.37078

Publication Number	Title	Priority Date
CN-113480429-A	Synthetic method of alpha-fluoroacrylate	20210629
CN-113214282-A	AChE/BACE1/GSK3 beta three-target inhibitor, preparation method thereof and application thereof in resisting Alzheimer disease	20210527
CN-113307806-A	Beta-carboline selective monoamine oxidase B inhibitor and pharmaceutical application thereof	20210522
CN-113214054-A	Synthesis method of phenylacetaldehyde derivative	20210520
CN-111925368-A	Pyrimidone derivatives, preparation method thereof and application thereof in resisting mycobacterium tuberculosis infection	20200704

PMID	Publication Date	Title	Journal
21587601	20100925	3-(3-Cyano-phen-yl)-N-phenyl-oxirane-2-carboxamide	Acta crystallographica. Section E, Structure reports online
21588320	20100714	3-[(2-Hy-droxy-1-naphth-yl)(pyrrolidin-1-yl)meth-yl]benzonitrile	Acta crystallographica. Section E, Structure reports online
21579837	20100123	(E)-1-(3-Cyano-benzyl-idene)thio-semi-carbazide N,N-dimethyl-formamide solvate	Acta crystallographica. Section E, Structure reports online
21580157	20091204	3-(1H-Imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile methanol solvate	Acta crystallographica. Section E, Structure reports online
21578942	20091128	3-[(E)-(7-Chloro-4-quinol-yl)hydrazono-meth-yl]benzonitrile monohydrate	Acta crystallographica. Section E, Structure reports online

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Carbonyl Compounds

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GHS Hazard Statement:	H302 (17.39%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	131.037113783
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	131.037113783
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2