3-Iodophenylacetic acid Chemical Properties

Melting point:

127-131 °C (lit.)

Boiling point:

347.2±25.0 °C(Predicted)

Density 

1.885±0.06 g/cm3(Predicted)

storage temp. 

Keep in dark place,Sealed in dry,Room Temperature

form 

powder to crystal

pka

pK1:4.159 (25°C)

color 

White to Light yellow to Light orange

Sensitive 

Light Sensitive

BRN 

2501867

InChI

InChI=1S/C8H7IO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

InChIKey

MRSWWBAFGGGWRH-UHFFFAOYSA-N

SMILES

C1(CC(O)=O)=CC=CC(I)=C1

CAS DataBase Reference

1878-69-9(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38

Safety Statements 

26-36

WGK Germany 

3

HazardClass 

IRRITANT, LIGHT SENSITIVE

HS Code 

29163990

MSDS

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

3-Iodophenylacetic acid Usage And Synthesis

Chemical Properties

White to light yellow solid

Synthesis

General procedure for the synthesis of 3-iodophenylacetic acid from 2-(3-iodophenyl)acetonitrile: 0.2 g of 2-(3-iodophenyl)acetonitrile was dissolved in 1.0 mL of 1.0 M aqueous sodium hydroxide solution and the reaction was carried out at reflux for 4 h. After the reaction was completed, the aqueous phase was extracted with ether. After completion of the reaction, the reaction mixture was extracted with ether and the aqueous phase was acidified with 1.0 M hydrochloric acid solution to pH<7. The acidified aqueous phase was again extracted with ether, and the organic phases were combined, washed with distilled water and dried over anhydrous sodium sulfate. The desiccant was removed by filtration and the filtrate was concentrated under reduced pressure to give 0.17 g of 3-iodophenylacetic acid in 83% yield. The product was characterized by 1H NMR (DMSO-d6): δ 7.65 (s, 1H), 7.5 (d, 1H), 7.3 (d, 1H), 7.1 (m, 1H), 3.6 (s, 2H).

References

[1] Patent: US2004/72871, 2004, A1. Location in patent: Page/Page column 19

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