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543578

Sigma-Aldrich

4-Toluoylacetonitrile

97%

Synonym(s):

3-Oxo-3-p-tolylpropionitrile

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About This Item

Linear Formula:
CH3C6H4C(O)CH2CN
CAS Number:
7391-28-8
Molecular Weight:
159.18
MDL number:
MFCD00067895
UNSPSC Code:
12352100
PubChem Substance ID:
24878694
NACRES:
NA.22

Assay

97%

mp

105-108 °C (lit.)

SMILES string

Cc1ccc(cc1)C(=O)CC#N

InChI

1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3

InChI key

AIECDYDQPCANJK-UHFFFAOYSA-N

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 Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
BGBC3794V
MKBR4018V
MKBG0409V
MKBC1733
03225HJ

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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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