2-IODO-5-METHYLBENZOIC ACID Chemical Properties

Melting point:

122-124°C

Boiling point:

321.4±30.0 °C(Predicted)

Density 

1.867±0.06 g/cm3(Predicted)

storage temp. 

2-8°C(protect from light)

pka

2.93±0.10(Predicted)

form 

solid

Appearance

White to off-white Solid

InChI

InChI=1S/C8H7IO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

InChIKey

INGWGCDYAJKXKP-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC(C)=CC=C1I

CAS DataBase Reference

52548-14-8(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38

Safety Statements 

26-36/37/39

HazardClass 

LIGHT SENSITIVE

HS Code 

2916399090

2-IODO-5-METHYLBENZOIC ACID Usage And Synthesis

Chemical Properties

White solid

Synthesis

Using 3-methylbenzoic acid (20 g, 0.15 mol) as raw material, the reaction was carried out according to the procedure of Example 1. Upon completion of the reaction, the conversion of 3-methylbenzoic acid was 50%. The products were isolated to give 1) 6-iodo-3-methylbenzoic acid in 40% yield and 2) other regional isomers of iodide in 8% yield. The ratio of product 1) to product 2) was 5:1.

References

[1] ACS Catalysis, 2018, vol. 8, # 2, p. 920 - 925
[2] Patent: EP1595862, 2005, A1. Location in patent: Page/Page column 8
[3] Patent: EP1595862, 2005, A1. Location in patent: Page/Page column 8
[4] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1974, p. 2405 - 2409
[5] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1973, p. 2940 - 2948

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