292214
3-Acetylbenzonitrile
97%
Synonym(s):
3′-Cyanoacetophenone
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About This Item
Linear Formula:
CH3COC6H4CN
CAS Number:
Molecular Weight:
145.16
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
EC Number:
228-110-6
MDL number:
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
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
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
Regulatory Information
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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