ETHYL 2,4-DIFLUOROBENZOATE Chemical Properties

Melting point:

65 °C

Boiling point:

65 °C

Density 

1.222

refractive index 

1.4730-1.4770

Flash point:

65-67°C/15mm

storage temp. 

Sealed in dry,Room Temperature

form 

clear liquid

color 

Light orange to Yellow to Green

InChI

InChI=1S/C9H8F2O2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3

InChIKey

OPQFYGPAOVCNEQ-UHFFFAOYSA-N

SMILES

C(OCC)(=O)C1=CC=C(F)C=C1F

CAS DataBase Reference

108928-00-3(CAS DataBase Reference)

EPA Substance Registry System

Benzoic acid, 2,4-difluoro-, ethyl ester (108928-00-3)

Safety Information

Hazard Codes 

Xi,F

Risk Statements 

36/37/38-37/38-36

Safety Statements 

26-37-37/39-58-3/9/49-36-15

Hazard Note 

Flammable/Irritant

HazardClass 

IRRITANT, FLAMMABLE

HS Code 

29163990

MSDS

• Language:English Provider:ALFA

ETHYL 2,4-DIFLUOROBENZOATE Usage And Synthesis

Chemical Properties

White to light yellow crystal powder

Synthesis

A. Synthesis of ethyl 2,4-difluorobenzoate. Hydrogen chloride gas (HCl(g)) was passed into a solution of ethanol (250 mL) containing 2,4-difluorobenzoic acid (36.0 g, 228 mmol) for 15 minutes. The reaction mixture was heated to 80 °C and stirred continuously for 24 hours. Upon completion of the reaction, the solution was partially concentrated and diluted with deionized water (300 mL). The aqueous layer was extracted using ethyl acetate (3 x 300 mL). The organic layers were combined, dried with anhydrous magnesium sulfate (MgSO4), filtered and concentrated to give 27.2 g (76% yield) of ethyl 2,4-difluorobenzoate as a clear oil. Mass spectrum (ESI): the exact calculated mass of C9H8F2O2 was 186.05; measured value: 186.05. The corresponding m/z peak was not observed. 1H NMR (400MHz, CDCl3): δ 8.01-7.95 (m, 1H), 6.95-6.85 (m, 2H), 4.39 (q, J = 7.1Hz, 2H), 1.39 (t, J = 7.1Hz, 3H).

References

[1] Chemical and Pharmaceutical Bulletin, 1992, vol. 40, # 4, p. 1047 - 1049
[2] Patent: US2006/223810, 2006, A1. Location in patent: Page/Page column 23
[3] Patent: WO2006/21448, 2006, A1. Location in patent: Page/Page column 59
[4] Patent: US2010/324030, 2010, A1. Location in patent: Page/Page column 11
[5] Patent: CN108218848, 2018, A. Location in patent: Paragraph 0167-0169

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