3-ACETYLBENZONITRILE Chemical Properties

Melting point:

98-100 °C (lit.)

Boiling point:

120 °C (5 mmHg)

Density 

1.1555 (rough estimate)

refractive index 

1.4500 (estimate)

Flash point:

120°C/5mm

storage temp. 

Sealed in dry,Room Temperature

solubility 

4g/l

form 

Powder

color 

Pale yellow-orange to brown

Water Solubility 

Insoluble in water.

BRN 

2079629

InChI

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

InChIKey

SBCFGFDAZCTSRH-UHFFFAOYSA-N

SMILES

C(#N)C1=CC=CC(C(C)=O)=C1

CAS DataBase Reference

6136-68-1(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xn,Xi

Risk Statements 

20/21/22-36/37/38

Safety Statements 

26-37/39

RIDADR 

3439

WGK Germany 

3

Hazard Note 

Harmful/Irritant

TSCA 

T

HazardClass 

6.1

PackingGroup 

III

HS Code 

29269090

MSDS

• Language:English Provider:SigmaAldrich
• Language:English Provider:ACROS
• Language:English Provider:ALFA

3-ACETYLBENZONITRILE Usage And Synthesis

Uses

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

Chemical Properties

Pale yellowish-orange to brown powder

Uses

Preparation of (q2-2-Acetyl-4-cyanophenyl)tetra- carbonylmanganese by Reaction of 3-Acetylbenzonitrile with Benzylpentacarbonylmanganese. Four aromatic amidoximes were synthesized by reacting hydroxylamine with 1,3 -dicyanobenzene, 1,4- dicyanobenzene, 3-acetylbenzonitrile, and 4-acetylbenzonitrile. Darzens condensation of 3-acetylbenzonitrile provided aldehyde.

Uses

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

Definition

ChEBI: 3-Acetylbenzonitrile is an aromatic ketone.

Reactions

The reaction of 3-Acetylbenzonitrile and substituted benzaldehyde can be used for the synthesis of substituted 3-((E)-3-substituted phenylacryloyl)benzonitriles^[1].

Synthesis Reference(s)

Tetrahedron Letters, 28, p. 2053, 1987 DOI: 10.1016/S0040-4039(00)96043-X

References

[1] D. KAMALAKKANNAN . Synthesis and assessment of substituent effect of some 3-((E)-3-substituted phenylacryloyl)benzonitriles[J]. Journal of Molecular Structure, 2022. DOI:10.1016/j.molstruc.2022.133218.

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