543578
4-Toluoylacetonitrile
97%
Synonym(s):
3-Oxo-3-p-tolylpropionitrile
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About This Item
Linear Formula:
CH3C6H4C(O)CH2CN
CAS Number:
Molecular Weight:
159.18
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
MDL number:
Assay:
97%
InChI
1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3
SMILES string
Cc1ccc(cc1)C(=O)CC#N
InChI key
AIECDYDQPCANJK-UHFFFAOYSA-N
assay
97%
mp
105-108 °C (lit.)
functional group
ketone, nitrile
Quality Level
Related Categories
Application
4-Toluoylacetonitrile (Tol-4) may be used to synthesize (nitrido)(nitrile-enolato) complex, trans-[Mo(N)(NCCHCOTol-4)(dppe)2], where dppe = Ph2PCH2CH2PPh2.
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
Eyeshields, Gloves, type N95 (US)
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Reaction Mechanism of the C:N Triple Bond Cleavage of β-Ketonitriles on a Molybdenum (0) Center1
Tanabe Y, et al.
Journal of the American Chemical Society, 122(8), 1690-1699 (2000)
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