3-Methyl-4-nitrobenzoic acid

3-Methyl-4-nitrobenzoic acid Basic information
Product Name:3-Methyl-4-nitrobenzoic acid
Synonyms:3-METHYL-4-NITROBENZOIC ACID FOR SYNTHES;3-Methyl-4-nitronbenzoic acid;5-Carboxy-2-nitrotoluene, 4-Nitro-m-toluic acid;3-methyl-4-nitro-benzoicaci;Benzoic acid, 3-methyl-4-nitro-;m-Toluic acid, 4-nitro-;3-METHYL-4-NITROBENZENECARBOXYLIC ACID;3-METHYL-4-NITROBENZOIC ACID
CAS:3113-71-1
MF:C8H7NO4
MW:181.15
EINECS:221-479-4
Product Categories:Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Benzoic acid;Organic acids;pharmaceutical intermediates
Mol File:3113-71-1.mol
3-Methyl-4-nitrobenzoic acid Structure
3-Methyl-4-nitrobenzoic acid Chemical Properties
Melting point 216-218 °C (lit.)
Boiling point 314.24°C (rough estimate)
density 1.4283 (rough estimate)
refractive index 1.5468 (estimate)
storage temp. Sealed in dry,Room Temperature
solubility slightly sol. in Alcohol
form Amorphous Powder
pka3.49±0.10(Predicted)
color Yellow
Water Solubility <0.1 g/100 mL at 22 ºC
BRN 1959154
InChIKeyXDTTUTIFWDAMIX-UHFFFAOYSA-N
CAS DataBase Reference3113-71-1(CAS DataBase Reference)
NIST Chemistry Reference3-Methyl-4-nitrobenzoic acid(3113-71-1)
EPA Substance Registry System3-Methyl-4-nitrobenzoic acid (3113-71-1)
Safety Information
Hazard Codes Xi,Xn
Risk Statements 36/37/38-20/21/22
Safety Statements 26-36-36/37/39-22
WGK Germany 3
Hazard Note Irritant
TSCA Yes
HS Code 29163900
MSDS Information
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3-Methyl-4-nitrobenzoic acid English
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3-Methyl-4-nitrobenzoic acid Usage And Synthesis
Chemical Propertieswhite to light yellow crystal powder
Uses3-Methyl-4-nitrobenzoic Acid is used as a reagent in the synthesis of influenza neuraminidase inhibitors with pyrrolidinobenzoic acid scaffold containing lipophilic side chains.
Preparation3-Methyl-4-nitrobenzoic acid was synthesized via oxidation of 2,4-(dimethylnitrobenzene) with mole-(cular) oxygen catalyzed by cobalt acetate in acetic acid in the presence of an initiator.It was found that the yield of 3-methyl-4-nitrobenzoic acid increased remarkably with the addition of sodium bromide as a co-(catalyst).The reaction was carried out at 130 ℃ for 8 h at 0.8 MPa of oxygen in the presence of 0.017 mol of cobalt acetate,(0.017 mol) of sodium bromide,and 0.30 mol of 2-butanone with 1.00 mole of 2,4-dimethylnitrobenzene.(Under) these conditions 99% of the reactant converted with a selectivity of 52% to 3-methyl-4-(nitrobenzoic) acid,and the yield of 3methyl-4-(nitrobenzoic) acid was 51%.The reaction mechanism and the function of(sodium) bromide were discussed.According to the fact that the reaction could not proceed without the presence of an initiator,it was proposed that the reaction took place via a free radical mechanism,and(sodium) bromide reacted with Co(Ⅲ) to generate bromine radicals,which promoted the formation of benzyl radicals.
Synthesis of 3-Methyl-4-nitrobenzoic Acid via Catalytic Oxidation with Molecular Oxygen
Method for preparing 3-methyl-4-nitrobenzoic acid by oxidizing with nitric acid
General DescriptionNeedles or off white powder.
Air & Water ReactionsInsoluble in water.
Reactivity Profile3-Methyl-4-nitrobenzoic acid is a nitrated carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry.
Fire HazardFlash point data for 3-Methyl-4-nitrobenzoic acid are not available; however, 3-Methyl-4-nitrobenzoic acid is probably combustible.
3-([(4-CHLOROPHENYL)SULFONYL]METHYL)-4-NITROBENZENECARBOXYLIC ACID nitrotoluene Methyl 3-HYDROXY-4-METHYL-2-NITROBENZOIC ACID 3-BROMO-4-METHYL-5-NITROBENZOIC ACID 4-Nitrobenzoic Acid Isooctyl Ester 3-METHOXY-4-METHYL-2-NITROBENZOIC ACID 4,6-DINITRO-1,3-BENZENEDICARBOXYLIC ACID 2-METHYL-6-NITROBENZOIC ACID, [METHYL-14C] 3-METHYL-4-NITROBENZOIC ACID METHYL ESTER METHYL 3-([(4-CHLOROPHENYL)SULFONYL]METHYL)-4-NITROBENZENECARBOXYLATE 3-methyl-4-nitrobenzoic acid ethyl ester 2-Amino-4-methyl-5-nitrobenzoic acid SPECS AG-690/09007011 4-NITROISOPHTHALIC ACID 2-(5-HYDROXYCARBONYL-2-NITROPHENYL)MALONDIALDEHYDE MONOHYDRATE, 95 2-Acetamido-3-methyl-5-nitrobenzoic acid,2-(ACETYLAMINO)-3-METHYL-5-NITROBENZOIC ACID 2-AMINO-3-METHYL-5-NITROBENZOIC ACID

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