4-Acetylbenzonitrile - CAS 1443-80-7

Name: 4-Acetylbenzonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB009768
Product Name:	4-Acetylbenzonitrile
CAS:	1443-80-7
Synonyms:	4-acetylbenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	4-acetylbenzonitrile
Description:	Used in the preparation of antimalarial isonitriles.
Molecular Weight:	145.16
Molecular Formula:	C9H7NO
Canonical SMILES:	CC(=O)C1=CC=C(C=C1)C#N
InChI:	InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
InChI Key:	NLPHXWGWBKZSJC-UHFFFAOYSA-N
Boiling Point:	293.3 °C at 760 mmHg
Melting Point:	56-59 °C
Purity:	> 95.0 % (GC)
Density:	1.11 g/cm³
Appearance:	Light yellow to yellow-beige crystalline mass or crystalline powder and chunks
Storage:	0-6 °C
MDL:	MFCD00001825
LogP:	1.76088

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Related Functional Groups

Carbonyl Compounds

[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
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[91552-11-3]C10H9ClO2
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[927676-51-5]C10H6BrNO3
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

Nitrogen Compounds

[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[937273-31-9]C12H14ClNO4
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[1170836-25-5]C8H11N3O2
1-Cyclopentyl-5-nitro-1H-pyrazole
[1243387-55-4]C10H8F3NO3
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

GHS Hazard Statement:	H302 (96.08%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501
Signal Word:	Warning

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CN-112574135-A	4-aryl-5-thioether-2-difluoromethyl oxazole, and derivatives and synthesis method thereof	20201214
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WO-2021177287-A1	Catalyst containing activated carbon on which ruthenium complex is adsorbed, and method for producing reduction product using same	20200303

PMID	Publication Date	Title	Journal
23000928	20121201	Quantum chemical studies and vibrational analysis of 4-acetyl benzonitrile, 4-formyl benzonitrile and 4-hydroxy benzonitrile--a comparative study	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22765346	20120716	Preparation of a family of hexanuclear rhenium cluster complexes containing 5-(phenyl)tetrazol-2-yl ligands and alkylation of 5-substituted tetrazolate ligands	Inorganic chemistry
18336334	20080301	Synthesis of some thiophene, imidazole and pyridine derivatives exhibiting good anti-inflammatory and analgesic activities	Medicinal chemistry (Shariqah (United Arab Emirates))
18006320	20080201	Electronic effects of para-substitution on acetophenones in the reaction of rat liver 3alpha-hydroxysteroid dehydrogenase	Bioorganic & medicinal chemistry

Complexity:	193
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:	1
Topological Polar Surface Area:	40.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2