4-Fluorobenzoylacetonitrile , 97% , 4640-67-9

Synonym(s):
3-Oxo-3-(4-fluorophenyl)propionitrile;4-Fluoro-γ-oxobenzenepropanenitrile;4-Fluorophenacyl cyanide

CAS NO.：4640-67-9

Empirical Formula: C9H6FNO

Molecular Weight: 163.15

MDL number: MFCD00662062

EINECS: 627-421-8

PRODUCT Properties

• Melting point: 84-88 °C
• Boiling point: 311.9±22.0 °C(Predicted)
• Density: 1?+-.0.06 g/cm3(Predicted)
• storage temp.: Sealed in dry,Room Temperature
• solubility: Soluble in dimethylformamide, dimethyl sulfoxide.
• form: Solid
• pka: 7.67±0.10(Predicted)
• color: Yellow
• λmax: 247nm(EtOH)(lit.)
• InChI: InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
• InChIKey: LOJBBLDAJBJVBZ-UHFFFAOYSA-N
• SMILES: C1(=CC=C(F)C=C1)C(=O)CC#N
• CAS DataBase Reference: 4640-67-9(CAS DataBase Reference)

Description and Uses

4-Fluorobenzoylacetonitrile is used as a reagent in the synthesis of Blonanserin (B595850); a 5-HT2 serotonin receptor and D2 dopamine receptor antagonist, used as an antipsychotic. 4-Fluorobenzoylacetonitrile is also used in the preparation of pyrazolopyrimidines as potential antimicrobial and antioxidant agents.

Safety

• Symbol(GHS): GHS07
• Signal word: Warning
• Hazard statements: H302-H315-H319-H335
• Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
• Hazard Codes: Xi,Xn
• Risk Statements: 36/37/38-22
• Safety Statements: 26-36/37/39
• WGK Germany: 3
• Hazard Note: Irritant
• HazardClass: 6.1
• HS Code: 29269090