1,4-Benzodioxan-2-carboxylic acid Chemical Properties

Melting point:

126-130 °C(lit.)

Boiling point:

347.2±41.0 °C(Predicted)

Density 

1.379±0.06 g/cm3(Predicted)

vapor pressure 

0Pa at 25℃

storage temp. 

Sealed in dry,Room Temperature

solubility 

DMSO (Slightly), Methanol (Slightly)

form 

Solid

pka

2.69±0.20(Predicted)

color 

White to Off-White

Water Solubility 

7.63g/L at 20℃

λmax

282nm(MeOH)(lit.)

InChI

InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)

InChIKey

HMBHAQMOBKLWRX-UHFFFAOYSA-N

SMILES

O1C2=CC=CC=C2OCC1C(O)=O

LogP

0.5 at 20℃

CAS DataBase Reference

3663-80-7(CAS DataBase Reference)

Safety Information

Risk Statements 

36/37/38

Safety Statements 

24/25

WGK Germany 

3

Hazard Note 

Irritant

HS Code 

29329990

MSDS

• Language:English Provider:SigmaAldrich
• Language:English Provider:ALFA

1,4-Benzodioxan-2-carboxylic acid Usage And Synthesis

Chemical Properties

White To Off-White Solid

Uses

These Secondary Standards are qualified as Certified Reference Materials. These are suitable for use in several analytical applications including but not limited to pharma release testing, pharma method development for qualitative and quantitative analyses, food and beverage quality control testing, and other calibration requirements.

Flammability and Explosibility

Not classified

Synthesis

The general procedure for the synthesis of 4-benzodioxane-2-carboxylic acid from (2,3-dihydrobenzo[b][1,4]dioxohexen-2-yl)methanol was carried out as follows: (2,3-dihydrobenzo[b][1,4]dioxohexen-2-yl)methanol was accurately weighed and dissolved in 0.3 N aqueous KOH (1.3 equiv). Potassium permanganate (KMnO4, 2.0 eq.) was slowly added under ice bath conditions at 0 °C. The reaction mixture was stirred at low temperature for about 10 minutes and then transferred to room temperature to continue stirring overnight. Upon completion of the reaction, the organic phase was extracted with dichloromethane and subsequently washed with water. The organic phase was dried over anhydrous sodium sulfate and concentrated under reduced pressure to give a white solid as the crude product of 4-benzodioxane-2-carboxylic acid. The crude product was purified by silica gel fast column chromatography, and the final pure product was obtained in 92.5% yield.

References

[1] Patent: CN105985328, 2016, A. Location in patent: Paragraph 0063; 0071; 0072

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