4-Cyanophenylacetic acid , 97% , 5462-71-5

CAS NO.：5462-71-5

Empirical Formula: C9H7NO2

Molecular Weight: 161.16

MDL number: MFCD06798066

EINECS: 226-753-7

PRODUCT Properties

• Melting point: 150-154 °C(lit.)
• Boiling point: 355.2±25.0 °C(Predicted)
• Density: 1.26±0.1 g/cm3(Predicted)
• storage temp.: Sealed in dry,Room Temperature
• solubility: Soluble in CHCl3, THF, dioxane.
• pka: 3.93±0.10(Predicted)
• form: Powder
• color: White to pale brown
• InChI: InChI=1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
• InChIKey: WEBXRQONNWEETE-UHFFFAOYSA-N
• SMILES: C1(CC(O)=O)=CC=C(C#N)C=C1

Description and Uses

4-Cyanophenylacetic acid can be used as a nitrile precursor to synthesize 1,2,4,5-tetrazines by reacting with aliphatic nitriles and hydrazine in the presence of Lewis acid metal catalysts.
It can also be used as a reactant to prepare:

• 4-pyrrolo[1,2-a]quinoxalin-4-ylbenzonitrile by copper-catalyzed reaction with 1-(2-aminoaryl)pyrrole in the presence of 2,2′-bipyridyl as the ligand.
• 4-(1,2-Diphenyl-1H-imidazol-4-yl)benzonitrile by one-pot three-component reaction with N-phenylbenzamidine and nitromethane via activation of C-H and N-H bonds.
• 4-Cyano-N,N-di-2-propen-1-ylbenzeneacetamide by reacting with diallylamine.

Safety

• Symbol(GHS): GHS07
• Signal word: Warning
• Hazard statements: H302-H315-H319
• Precautionary statements: P264-P270-P280-P301+P312-P302+P352-P305+P351+P338
• Hazard Codes: Xn
• Risk Statements: 22-36/38
• Safety Statements: 26
• RIDADR: UN3439
• WGK Germany: 3
• HazardClass: 6.1
• PackingGroup: III
• HS Code: 29269090