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3113-71-1 Usage

Chemical Properties

white to light yellow crystal powder

Uses

3-Methyl-4-nitrobenzoic Acid is used as a reagent in the synthesis of influenza neuraminidase inhibitors with pyrrolidinobenzoic acid scaffold containing lipophilic side chains.

Preparation

3-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 OxygenMethod for preparing 3-methyl-4-nitrobenzoic acid by oxidizing with nitric acid

General Description

Needles or off white powder.

Air & Water Reactions

Insoluble in water.

Reactivity Profile

3-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 Hazard

Flash point data for 3-Methyl-4-nitrobenzoic acid are not available; however, 3-Methyl-4-nitrobenzoic acid is probably combustible.

Check Digit Verification of cas no

The CAS Registry Mumber 3113-71-1 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 3,1,1 and 3 respectively; the second part has 2 digits, 7 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 3113-71:
(6*3)+(5*1)+(4*1)+(3*3)+(2*7)+(1*1)=51
51 % 10 = 1
So 3113-71-1 is a valid CAS Registry Number.
InChI:InChI=1/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)/p-1

3113-71-1 Well-known Company Product Price

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  • Alfa Aesar

  • (A15523)  3-Methyl-4-nitrobenzoic acid, 99%   

  • 3113-71-1

  • 100g

  • 359.0CNY

  • Detail
  • Alfa Aesar

  • (A15523)  3-Methyl-4-nitrobenzoic acid, 99%   

  • 3113-71-1

  • 500g

  • 1448.0CNY

  • Detail
  • Alfa Aesar

  • (A15523)  3-Methyl-4-nitrobenzoic acid, 99%   

  • 3113-71-1

  • 2500g

  • 5526.0CNY

  • Detail

3113-71-1SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 11, 2017

Revision Date: Aug 11, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-Methyl-4-nitrobenzoic acid

1.2 Other means of identification

Product number -
Other names m-Toluic acid,4-nitro

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:3113-71-1 SDS

3113-71-1Synthetic route

methyl 3-methyl-4-nitrobenzoate
24078-21-5

methyl 3-methyl-4-nitrobenzoate

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride In tetrahydrofuran Heating;100%
methyl 3-methyl-4-nitrobenzoate
24078-21-5

methyl 3-methyl-4-nitrobenzoate

2-methoxy-3-quinolinecarboxyaldehyde
139549-06-7

2-methoxy-3-quinolinecarboxyaldehyde

A

2-(2-methoxy-quinolin-3-yl)-2,3-dihydro-benzofuran-5-carboxylic acid methyl ester

2-(2-methoxy-quinolin-3-yl)-2,3-dihydro-benzofuran-5-carboxylic acid methyl ester

B

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride; N-ethyl-N,N-diisopropylamine In tetrahydrofuran Heating;A 69%
B n/a
m-Toluic acid
99-04-7

m-Toluic acid

A

5-methyl-2-nitrobenzoic acid
3113-72-2

5-methyl-2-nitrobenzoic acid

B

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

C

3-methyl-2-nitrobenzoic acid
5437-38-7

3-methyl-2-nitrobenzoic acid

Conditions
ConditionsYield
With guanidine nitrate Reagent/catalyst;A 54%
B 13%
C 33%
With sulfuric acid; uronium nitrate at 25℃; for 24h;
With guanidine nitrate In sulfuric acid at 0 - 20℃;
With dinitrogen pentoxide In tetrachloromethane at 50℃; for 2h; regioselective reaction;
1-methyl-4-nitrosobenzene
623-11-0

1-methyl-4-nitrosobenzene

4-methyl-5-nitro-tropolone
98554-86-0

4-methyl-5-nitro-tropolone

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

3-methyl-4-nitro-benzaldehyde
18515-67-8

3-methyl-4-nitro-benzaldehyde

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With chromium(III) oxide; sulfuric acid
4-isopropyl-2-methyl-1-nitro-benzene
859816-25-4

4-isopropyl-2-methyl-1-nitro-benzene

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With nitric acid
3-methyl-4-nitrobenzonitrile
96784-54-2

3-methyl-4-nitrobenzonitrile

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With hydrogenchloride at 160℃;
m-xylene
108-38-3

m-xylene

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With nitric acid Siedetemperatur;
m-Toluic acid
99-04-7

m-Toluic acid

A

5-methyl-2-nitrobenzoic acid
3113-72-2

5-methyl-2-nitrobenzoic acid

B

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With nitric acid
m-Toluic acid
99-04-7

m-Toluic acid

A

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

B

3-methyl-2-nitrobenzoic acid
5437-38-7

3-methyl-2-nitrobenzoic acid

Conditions
ConditionsYield
With nitric acid
2,4-dimethylnitrobenzene
89-87-2

2,4-dimethylnitrobenzene

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With chromium(VI) oxide; sulfuric acid In acetic anhydride; acetic acid
With nitric acid
Multi-step reaction with 2 steps
1: CrO3; concentrated sulfuric acid; glacial acetic acid / 5 - 10 °C / weiteres Reagens: Acetanhydrid; durch Verseifung des entstandenen Diacetats mit Salzsaeure
2: Cr2O3-H2SO4
View Scheme
With potassium permanganate; tetrabutylammomium bromide; water at 90℃; under 2250.23 - 3750.38 Torr; for 1h; Temperature;
nitric acid
7697-37-2

nitric acid

m-xylene
108-38-3

m-xylene

mercury

mercury

A

2,4-dimethylnitrobenzene
89-87-2

2,4-dimethylnitrobenzene

B

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
Produktverhaeltnis abhaengig von der Reaktionstemperatur (75 grad / Siedetemperatur);
nitric acid
7697-37-2

nitric acid

m-Toluic acid
99-04-7

m-Toluic acid

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

2,4-dimethylnitrobenzene
89-87-2

2,4-dimethylnitrobenzene

water
7732-18-5

water

calcium permanganate

calcium permanganate

A

5-methyl-2-nitrobenzoic acid
3113-72-2

5-methyl-2-nitrobenzoic acid

B

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

C

4-nitroisophthalic acid
4315-09-7

4-nitroisophthalic acid

2,4-dimethylnitrobenzene
89-87-2

2,4-dimethylnitrobenzene

sulfuric acid
7664-93-9

sulfuric acid

acetic anhydride
108-24-7

acetic anhydride

acetic acid
64-19-7

acetic acid

CrO3

CrO3

A

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

B

diacetate of 4-nitro-3-methyl-benzaldehyde

diacetate of 4-nitro-3-methyl-benzaldehyde

Conditions
ConditionsYield
at 5 - 10℃;
3-ethyl-6-nitrotoluene
102878-76-2

3-ethyl-6-nitrotoluene

nitric acid
7697-37-2

nitric acid

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

6-nitro-1-methyl-3-ethylbenzene

6-nitro-1-methyl-3-ethylbenzene

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With nitric acid
3-methyl-4-nitro-benzaldehyde
18515-67-8

3-methyl-4-nitro-benzaldehyde

chromic acid

chromic acid

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

3-methyl-4-nitrobiphenyl
69314-47-2

3-methyl-4-nitrobiphenyl

acetic acid
64-19-7

acetic acid

CrO3

CrO3

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

nitroxylol

nitroxylol

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With potassium dichromate; sulfuric acid; water
m-Toluic acid
99-04-7

m-Toluic acid

A

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

B

2-nitro-3-methyl-benzoic acid , 6-nitro-3-methyl-benzoic acid

2-nitro-3-methyl-benzoic acid , 6-nitro-3-methyl-benzoic acid

Conditions
ConditionsYield
With nitric acid
2,4-dimethylnitrobenzene
89-87-2

2,4-dimethylnitrobenzene

A

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

B

4-nitro-isophthalic acid ; 6-nitro-3-methyl-benzoic acid

4-nitro-isophthalic acid ; 6-nitro-3-methyl-benzoic acid

Conditions
ConditionsYield
With calcium permanganate; water
3'-methyl-4-pentyl-[1,1'-biphenyl]-2,6-diol

3'-methyl-4-pentyl-[1,1'-biphenyl]-2,6-diol

nitric acid
7697-37-2

nitric acid

acetic acid
64-19-7

acetic acid

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

(3-methyl-4-nitrophenyl)acetonitrile
119713-11-0

(3-methyl-4-nitrophenyl)acetonitrile

alkaline potassium permanganate

alkaline potassium permanganate

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

4-amino 3-methylbenzoic acid
2486-70-6

4-amino 3-methylbenzoic acid

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
With Streptomyces thioluteus para-aminobenzoate N-oxygenase
m-cymene
535-77-3

m-cymene

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: fuming nitric acid
2: diluted nitric acid
View Scheme
3-Methylbenzonitrile
620-22-4

3-Methylbenzonitrile

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: concentrated hydrochloric acid / im Druckrohr
2: fuming nitric acid
View Scheme
m-Toluic acid
99-04-7

m-Toluic acid

A

5-methyl-2-nitrobenzoic acid
3113-72-2

5-methyl-2-nitrobenzoic acid

B

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

C

3-methyl-2-nitrobenzoic acid
5437-38-7

3-methyl-2-nitrobenzoic acid

D

3-methyl-2,6-dinitrobenzoic acid
3478-09-9

3-methyl-2,6-dinitrobenzoic acid

Conditions
ConditionsYield
With uronium nitrate In sulfuric acid at 0 - 20℃;
2,4-dimethylnitrobenzene
89-87-2

2,4-dimethylnitrobenzene

A

3-methyl-4-nitro-benzaldehyde
18515-67-8

3-methyl-4-nitro-benzaldehyde

B

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

C

3-methyl-4-nitrobenzyl alcohol
80866-75-7

3-methyl-4-nitrobenzyl alcohol

Conditions
ConditionsYield
Stage #1: 2,4-dimethylnitrobenzene With cerium(IV) oxide; C40H32MnN8; oxygen; acetic acid at 125℃; under 4500.45 Torr;
Stage #2: With water at 78℃; under 3000.3 Torr;
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

3-methyl-4-nitro-benzoyl chloride
35675-46-8

3-methyl-4-nitro-benzoyl chloride

Conditions
ConditionsYield
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 0 - 20℃; for 3h;100%
With pyridine; thionyl chloride In toluene at 35 - 40℃; Large scale;97%
With thionyl chloride
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

dimethyl amine
124-40-3

dimethyl amine

N,N-dimethyl-3-methyl-4-nitrobenzamide
333350-50-8

N,N-dimethyl-3-methyl-4-nitrobenzamide

Conditions
ConditionsYield
Stage #1: 3-methyl-4-nitrobenzoic acid With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 4h;
Stage #2: dimethyl amine In dichloromethane; water at 20℃; for 0.5h;
100%
With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃; for 12h;73.17%
With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃; for 12h;73.17%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

4-amino 3-methylbenzoic acid
2486-70-6

4-amino 3-methylbenzoic acid

Conditions
ConditionsYield
With hydrogenchloride; sulfuric acid In water; acetonitrile at 40℃; for 4h; Solvent; Reagent/catalyst; Temperature; Electrolysis;99%
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 1875.19 Torr; for 2h;98%
With palladium on activated charcoal; hydrogen In methanol at 20℃; for 24h;96%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

3-methyl-4-nitrobenzyl alcohol
80866-75-7

3-methyl-4-nitrobenzyl alcohol

Conditions
ConditionsYield
With dimethylsulfide borane complex In tetrahydrofuran at 0℃; for 18h;99%
With dimethylsulfide borane complex In tetrahydrofuran Reflux;95%
With Trimethyl borate; dimethylsulfide borane complex In tetrahydrofuran for 6h; Reduction; Heating;90%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

methyl 4-amino-3-methylbenzoate
18595-14-7

methyl 4-amino-3-methylbenzoate

Conditions
ConditionsYield
With H2; palladium-carbon In methanol99%
Multi-step reaction with 2 steps
1: 74.3 percent / sulfuric acid / 2 h / Heating
2: 92.1 percent / aq. hydrazine / Raney Ni / methanol / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: HCl
2: alcoholic ammonium sulfide
View Scheme
4-n-pentylphenol
14938-35-3

4-n-pentylphenol

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

4-pentylphenyl-3-methyl-4-nitrobenzoate
765303-74-0

4-pentylphenyl-3-methyl-4-nitrobenzoate

Conditions
ConditionsYield
Stage #1: 3-methyl-4-nitrobenzoic acid With methanesulfonyl chloride; triethylamine In tetrahydrofuran at -30℃; for 1h;
Stage #2: 4-n-pentylphenol With dmap In tetrahydrofuran at -30℃; for 1h;
Stage #3: In tetrahydrofuran at 20℃; for 12h;
99%
1-methyl-4-aminopiperidine
41838-46-4

1-methyl-4-aminopiperidine

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

3-methyl-N-(1-methyl-4-piperidyI)-4-nitro-benzamide
1001345-96-5

3-methyl-N-(1-methyl-4-piperidyI)-4-nitro-benzamide

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 18 - 25℃; for 18h;98%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

tert-butyl 3-methyl-4-nitrobenzoate
147290-67-3

tert-butyl 3-methyl-4-nitrobenzoate

Conditions
ConditionsYield
With pyridine; benzenesulfonyl chloride In hexane; ethyl acetate; tert-butyl alcohol97%
85%
With benzenesulfonyl chloride In pyridine; water; toluene; tert-butyl alcohol
With benzenesulfonyl chloride In pyridine; water; toluene; tert-butyl alcohol
methanol
67-56-1

methanol

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

methyl 3-methyl-4-nitrobenzoate
24078-21-5

methyl 3-methyl-4-nitrobenzoate

Conditions
ConditionsYield
With thionyl chloride at 0 - 80℃; for 1h;96%
With sodium hydrogen sulfate for 12h; Reflux;96.4%
With sulfuric acid for 16h; Reflux;93%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

3-methyl-4-nitro-benzoic acid ethyl ester
30650-90-9

3-methyl-4-nitro-benzoic acid ethyl ester

Conditions
ConditionsYield
With thionyl chloride In ethanol at 0 - 80℃; for 2h;96.1%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

tert-butyl alcohol
75-65-0

tert-butyl alcohol

tert-butyl 3-methyl-4-nitrobenzoate
147290-67-3

tert-butyl 3-methyl-4-nitrobenzoate

Conditions
ConditionsYield
With pyridine; benzenesulfonyl chloride for 1h;95%
Stage #1: 3-methyl-4-nitrobenzoic acid With benzenesulfonyl chloride In pyridine at 20℃; for 0.166667h;
Stage #2: tert-butyl alcohol In pyridine for 1h;
95%
With pyridine; benzenesulfonyl chloride82%
With benzenesulfonyl chloride In pyridine; water for 1.75h;28%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

potassium 3-methyl-4-nitrobenzoate
1086406-21-4

potassium 3-methyl-4-nitrobenzoate

Conditions
ConditionsYield
With potassium tert-butylate In ethanol at 20℃; for 3h;95%
With potassium tert-butylate In ethanol at 20℃; Inert atmosphere;95%
oxalyl dichloride
79-37-8

oxalyl dichloride

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

3-Methylpiperidine
626-56-2, 53152-98-0

3-Methylpiperidine

3-methyl-1-(3-methyl-4-nitrobenzoyl)piperidine
321532-90-5

3-methyl-1-(3-methyl-4-nitrobenzoyl)piperidine

Conditions
ConditionsYield
With triethylamine In dichloromethane; water94%
ethanol
64-17-5

ethanol

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

3-methyl-4-nitro-benzoic acid ethyl ester
30650-90-9

3-methyl-4-nitro-benzoic acid ethyl ester

Conditions
ConditionsYield
With sulfuric acid for 24h; Heating;92%
With sulfuric acid at 20℃; for 168h;88%
With hydrogenchloride
With sulfuric acid for 24h; Inert atmosphere; Reflux;
With sulfuric acid Reflux;
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

dimethyl sulfate
77-78-1

dimethyl sulfate

methyl 3-methyl-4-nitrobenzoate
24078-21-5

methyl 3-methyl-4-nitrobenzoate

Conditions
ConditionsYield
Stage #1: 3-methyl-4-nitrobenzoic acid With potassium carbonate In acetone at 20℃; for 0.166667h;
Stage #2: dimethyl sulfate In acetone for 4h; Reflux;
92%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

ethyl iodide
75-03-6

ethyl iodide

3-methyl-4-nitro-benzoic acid ethyl ester
30650-90-9

3-methyl-4-nitro-benzoic acid ethyl ester

Conditions
ConditionsYield
With sodium hydrogencarbonate In N,N-dimethyl-formamide91%
With sodium hydrogencarbonate In N,N-dimethyl-formamide91%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

5-chloro-4-(1-(phenylsulfonyl)-1-indol-3-yl)-N-(piperidin-4-yl)pyrimidin-2-amine

5-chloro-4-(1-(phenylsulfonyl)-1-indol-3-yl)-N-(piperidin-4-yl)pyrimidin-2-amine

(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)(3-methyl-4-nitrophenyl)methanone

(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)(3-methyl-4-nitrophenyl)methanone

Conditions
ConditionsYield
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 23℃;91%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

C16H12Cl2N2O2
1350994-83-0

C16H12Cl2N2O2

Conditions
ConditionsYield
Stage #1: 3-methyl-4-nitrobenzoic acid With D-glucose; sodium hydroxide In water at 50℃; for 16.6667h;
Stage #2: With acetic acid In water pH=6;
Stage #3: With thionyl chloride; N,N-dimethyl-formamide at 90℃; for 10h;
88%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

toluene
108-88-3

toluene

benzyl 3-methyl-4-nitrobenzoate
808784-30-7

benzyl 3-methyl-4-nitrobenzoate

Conditions
ConditionsYield
With N,N-dimethyl acetamide; trifluorormethanesulfonic acid; oxygen; palladium diacetate at 115℃; under 760.051 Torr; for 24h; Schlenk technique;86%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

N,N-dimethyl-formamide dimethyl acetal
4637-24-5

N,N-dimethyl-formamide dimethyl acetal

Methyl-3--4-nitrobenzoat
99474-17-6

Methyl-3--4-nitrobenzoat

Conditions
ConditionsYield
With pyrrolidine In N,N-dimethyl-formamide for 4h; Heating;85%
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

isopropyl alcohol
67-63-0

isopropyl alcohol

3-methyl-4-nitro-benzoic acid isopropyl ester
22913-13-9

3-methyl-4-nitro-benzoic acid isopropyl ester

Conditions
ConditionsYield
With thionyl chloride; sodium carbonate for 3.5h; Reflux;83%
n-pentyl formate
638-49-3

n-pentyl formate

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

pentyl 3-methyl-4-nitrobenzoate
1596172-38-1

pentyl 3-methyl-4-nitrobenzoate

Conditions
ConditionsYield
With tert.-butylhydroperoxide; copper(II) bis(trifluoromethanesulfonate) In 1,2-dichloro-ethane at 130℃; for 12h; Sealed tube;82%
4-ethylpiperazine
5308-25-8

4-ethylpiperazine

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

(4-ethylpiperazin-1-yl)(3-methyl-4-nitrophenyl)methanone
432503-80-5

(4-ethylpiperazin-1-yl)(3-methyl-4-nitrophenyl)methanone

Conditions
ConditionsYield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 2h;79%
With thionyl chloride In tetrahydrofuran; N,N-dimethyl-formamide at 0 - 20℃; for 4h;
3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

4-amino-3-mercapto-1,2,4-triazin-5(4H)-one
23702-90-1

4-amino-3-mercapto-1,2,4-triazin-5(4H)-one

C11H7N5O3S
1403748-01-5

C11H7N5O3S

Conditions
ConditionsYield
With trichlorophosphate Reflux;79%
[bis(acetoxy)iodo]benzene
3240-34-4

[bis(acetoxy)iodo]benzene

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

methyl 3-methyl-4-nitrobenzoate
24078-21-5

methyl 3-methyl-4-nitrobenzoate

Conditions
ConditionsYield
With copper diacetate; acetic anhydride In N,N-dimethyl-formamide; acetonitrile at 130℃; for 1h; Sealed tube;75%
8-amino-10-ethyl-10H-dibenzo[b,f][1,4]thiazepin-11-one
950858-27-2

8-amino-10-ethyl-10H-dibenzo[b,f][1,4]thiazepin-11-one

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

N-(10-ethyl-11-oxo-10,11-dihydro-dibenzo[b,f][1,4]thiazepin-8-yl)-3-methyl-4-nitro-benzamide

N-(10-ethyl-11-oxo-10,11-dihydro-dibenzo[b,f][1,4]thiazepin-8-yl)-3-methyl-4-nitro-benzamide

Conditions
ConditionsYield
With 1,1'-carbonyldiimidazole In 1,4-dioxane at 50 - 100℃; for 6h;72%
Stage #1: 3-methyl-4-nitrobenzoic acid With 1,1'-carbonyldiimidazole In 1,4-dioxane at 0.5℃; for 1h;
Stage #2: 8-amino-10-ethyl-10H-dibenzo[b,f][1,4]thiazepin-11-one In 1,4-dioxane for 5h; Heating; Further stages.;
72%
4-(2-Hydroxyethyl)piperidine
622-26-4

4-(2-Hydroxyethyl)piperidine

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

C15H20N2O4

C15H20N2O4

Conditions
ConditionsYield
With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 24h;72%
methanol
67-56-1

methanol

3-methyl-4-nitrobenzoic acid
3113-71-1

3-methyl-4-nitrobenzoic acid

triphenyltin(IV) hydroxide
76-87-9

triphenyltin(IV) hydroxide

3-CH3-4-NO2-C6H3COO(C6H5)3Sn*CH3OH
1417341-61-7

3-CH3-4-NO2-C6H3COO(C6H5)3Sn*CH3OH

Conditions
ConditionsYield
In ethanol for 2h; Reflux;68.8%

3113-71-1Relevant articles and documents

Preparation method of 3 -methyl -4 - nitrobenzoic acid

-

Paragraph 0013-0014, (2021/10/11)

The preparation method of 3 -methyl -4 -nitrobenzoic acid takes 2, 4 -dimethylnitrobenzene as a starting raw material and selectively oxidizes 4-position methyl to generate 3 - methyl -4 - nitrobenzoic acid. The reaction 30 °C is carried out at 5 hours, the reaction is finished after the reaction is finished, the solvent acetonitrile is recovered by rotary evaporation of the filtrate, and the mixture is filtered to obtain 3 - methyl -4 - nitrobenzoic acid, 2, 4 -dimethylnitrobenzene conversion rate ≥ 98% and 3 - methyl -4 - nitrobenzoic acid yield of 65%. The method is mild in condition, stable in reaction, stable in quality, simple in process and convenient to operate.

Synthesis method for 3-formyl-4-methyl nitrobenzoate

-

Paragraph 0003; 0006, (2016/10/27)

The invention relates to a synthesis method for a compound, in particular to a synthesis method for 3-formyl-4-methyl nitrobenzoate.According to synthesis method, a simple and cheap preparation method for 3-formyl-4-methyl nitrobenzoate is supplied, the reaction conditions in the preparation process are mild, and the yield is high.

Regioselectivity nitration of aromatics with N2O5 in PEG-based dicationic ionic liquid

Wang, Peng-Cheng,Lu, Ming

supporting information; experimental part, p. 1452 - 1455 (2011/05/16)

Regioselective mononitration of simple aromatic compounds has been investigated with N2O5 as nitrating agent and a new PEG200-based dicationic acidic ionic liquid (PEG200-DAIL) as catalyst. The results of experiments show that this nitration system can significantly improve the para-selectivity of alkyl-benzenes and the ortho-selectivity of halogenated-benzenes. The PEG200-DAIL exhibits recyclable temperature-dependant phase behavior in CCl4 solvent, and it can be recycled without apparent loss of catalytic activity, and only 5% loss of weight is observed after six times recycling.

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