6-FLUORONICOTINIC ACID METHYL ESTER Chemical Properties

Melting point:

48-52 °C

Boiling point:

210.3±20.0 °C(Predicted)

Density 

1.243±0.06 g/cm3(Predicted)

Flash point:

99 °C

storage temp. 

Keep in dark place,Sealed in dry,Room Temperature

solubility 

soluble in Methanol

pka

-2.47±0.10(Predicted)

form 

Solid

color 

White to Light yellow

InChI

InChI=1S/C7H6FNO2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4H,1H3

InChIKey

HLYBWNNPVXFCPZ-UHFFFAOYSA-N

SMILES

C1=NC(F)=CC=C1C(OC)=O

CAS DataBase Reference

1427-06-1(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xn

Risk Statements 

22-41

Safety Statements 

26-36/37/39-45

WGK Germany 

3

HS Code 

29333990

6-FLUORONICOTINIC ACID METHYL ESTER Usage And Synthesis

Synthesis

General procedure for the synthesis of methyl 6-fluoronicotinate: 6-fluoronicotinate (255 mg, 1.32 mmol) was dissolved in methanol (5 mL) at room temperature, followed by the addition of (trimethylmethylsilyl) diazomethane (4.0 mL, 2 M of ether solution, 8.0 mmol). The reaction mixture was stirred at room temperature for 30 min and then concentrated. The resulting methyl 6-fluoronicotinate (129 mg, 47% yield) was used without further purification. Its nuclear magnetic resonance hydrogen spectrum (1H NMR, 600 MHz, DMSO-d6) data were as follows: δ 8.79 (d, J=2.6 Hz, 1H), 8.47 (td, J=7.9,2.6 Hz, 1H), 7.35 (ddd, J=8.5,2.6,0.6 Hz, 1H), 3.88 (s, 3H). The calculated value for electrospray ionization mass spectrometry (ESIMS) was 156.0 (M++H) and the measured value was 156.1 (M++H).

References

[1] Patent: WO2007/2248, 2007, A2. Location in patent: Page/Page column 76

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