4-(METHYLAMINO)-3-NITROBENZOIC ACID Chemical Properties

Melting point:

>300°C

Boiling point:

393.7±37.0 °C(Predicted)

Density 

1.472±0.06 g/cm3(Predicted)

storage temp. 

Keep in dark place,Sealed in dry,Room Temperature

solubility 

DMSO, Methanol

pka

4.28±0.10(Predicted)

form 

Solid

color 

Yellow

InChI

InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)

InChIKey

KSMLIIWEQBYUKA-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC=C(NC)C([N+]([O-])=O)=C1

LogP

1.54 at 22℃ and pH6

CAS DataBase Reference

41263-74-5

Safety Information

HazardClass 

IRRITANT

HS Code 

2916399090

4-(METHYLAMINO)-3-NITROBENZOIC ACID Usage And Synthesis

Chemical Properties

Yellow Solid

Uses

4-(Methylamino)-3-nitrobenzoic Acid (cas# 41263-74-5) is a compound useful in organic synthesis.

Synthesis

(a) 3,4-Dinitrobenzoic acid (10 g, 47.2 mmol) was dissolved in ethanol (50 mL) and triethylamine (TEA, 13 mL) and methylamine (2M solution in methanol, 35 mL, 70 mmol) were added. The reaction mixture was stirred at room temperature for 24 hours. After completion of the reaction, the mixture was concentrated and water was added to the residue. The mixture was filtered and the filtrate was acidified with acetic acid (AcOH). The precipitated solid was collected and dried to give 4-methylamino-3-nitrobenzoic acid. Yield: 7.5 g (81%).

References

[1] Patent: WO2010/100249, 2010, A1. Location in patent: Page/Page column 81-82

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