RARECHEM AL BF 0500

RARECHEM AL BF 0500 Property

Boiling point:

222.1±28.0 °C(Predicted)

Density 

1.137±0.06 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

Appearance

Colorless to off-white Solid-liquid mixture

InChI

InChI=1S/C9H9FO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3

InChIKey

RAFFOVQBMRBRCS-UHFFFAOYSA-N

SMILES

C(OC)(=O)C1=CC=C(C)C(F)=C1

Safety

HS Code 

2916399090

Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Warning

Hazard statements

H315Causes skin irritation

H319Causes serious eye irritation

Precautionary statements

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P302+P352IF ON SKIN: wash with plenty of soap and water.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

P332+P313IF SKIN irritation occurs: Get medical advice/attention.

P337+P313IF eye irritation persists: Get medical advice/attention.

RARECHEM AL BF 0500 Chemical Properties,Usage,Production

Synthesis

Step 1: Synthesis of methyl 3-fluoro-4-methylbenzoate: 3-fluoro-4-methylbenzoic acid (20 g, 130 mmol) was dissolved in thionyl chloride (80 ml) and heated to reflux for 2 hrs (the reaction was monitored by TLC until the feedstock completely disappeared). Subsequently, excess thionyl chloride was removed by distillation under reduced pressure. The residue was cooled to 0 °C and methanol (100 ml) was slowly added dropwise under stirring. After the dropwise addition, the reaction mixture was continued to be stirred at room temperature for 1 hour. After completion of the reaction, the reaction mixture was concentrated under reduced pressure, diluted with ethyl acetate and washed with saturated saline. The organic layer was dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure to give methyl 3-fluoro-4-methylbenzoate as a white solid, which could be used directly in the subsequent reaction without further purification (Yield: 21 g, Yield: 96%).

References

[1] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1137 - 1141
[2] Patent: WO2011/100433, 2011, A1. Location in patent: Page/Page column 56
[3] Patent: WO2014/102376, 2014, A1. Location in patent: Page/Page column 44-45
[4] Patent: WO2014/102377, 2014, A1. Location in patent: Page/Page column 49
[5] Patent: WO2012/80221, 2012, A1. Location in patent: Page/Page column 82