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Sigma-Aldrich

3-Acetylbenzonitrile

97%

Synonym(s):

3′-Cyanoacetophenone

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About This Item

Linear Formula:
CH3COC6H4CN
CAS Number:
6136-68-1
Molecular Weight:
145.16
EC Number:
228-110-6
MDL number:
MFCD00001806
UNSPSC Code:
12352100
PubChem Substance ID:
24857570
NACRES:
NA.22

assay

97%

mp

98-100 °C (lit.)

SMILES string

CC(=O)c1cccc(c1)C#N

InChI

1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3

InChI key

SBCFGFDAZCTSRH-UHFFFAOYSA-N

application

3-Acetylbenzonitrile has been used in the preparation of:
  • 3-(hydroxyacetyl)benzonitrile
  • 3-(1-(3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)-4-methylphenylimino)ethyl)benzonitrile

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Synthesis and in vitro biological activity of N-(5-amino-2-methylphenyl)-4-(3-pyridyl)-2-pyrimidinamine derivatives.
Mohana KN and Mallesha L.
Bulgarian Chemical Communications, 43(3), 395-400 (2011)
C Y Watson et al.
Bioorganic & medicinal chemistry, 6(6), 721-734 (1998-07-29)
Inhibitors of poly(ADP-ribose)polymerase (PARP) inhibit repair of damaged DNA and thus potentiate radiotherapy and chemotherapy of cancer. 3-Substituted benzamides and 5-substituted isoquinolin-1-ones have been synthesised and evaluated for inhibition of PARP. Reduction of 3-(bromoacetyl)benzamide, followed by treatment with base, gave

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