METHYL 2,6-DIFLUORO-3-NITROBENZOATE Chemical Properties

Melting point:

59.0 to 63.0 °C

Boiling point:

151°C/9mmHg(lit.)

Density 

1.471±0.06 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

form 

Solid

color 

White to Almost white

InChI

InChI=1S/C8H5F2NO4/c1-15-8(12)6-4(9)2-3-5(7(6)10)11(13)14/h2-3H,1H3

InChIKey

CIHHBTMZOLRCRL-UHFFFAOYSA-N

SMILES

C(OC)(=O)C1=C(F)C=CC([N+]([O-])=O)=C1F

Safety Information

HS Code 

2916399090

METHYL 2,6-DIFLUORO-3-NITROBENZOATE Usage And Synthesis

Synthesis

Step 3: Methyl 2,6-difluorobenzoate (68.8 g, 0.4 mol) was dissolved in methanol. Potassium nitroperoxide (48.5 g, 0.48 mol) was added to concentrated sulfuric acid (300 mL) in three portions under stirring. The reaction mixture was stirred continuously at room temperature for 2 hours. Upon completion of the reaction, the mixture was slowly dripped into ice water (500 mL) and subsequently filtered. The solid product was washed with water and dried to give methyl 2,6-difluoro-3-nitrobenzoate (89 g, 100% yield). The product was characterized by 1H NMR (DMSO-d6): δ 8.49-8.43 (1H, m), 7.56-7.51 (1H, m), 3.95 (3H, s).

References

[1] Patent: WO2013/71865, 2013, A1. Location in patent: Page/Page column 26
[2] Patent: CN103102349, 2017, B. Location in patent: Paragraph 0150-0153
[3] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 4, p. 1017 - 1021
[4] Patent: WO2011/59610, 2011, A1. Location in patent: Page/Page column 102
[5] Patent: CN104003979, 2016, B. Location in patent: Paragraph 0385-0387

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