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96-98-0

Basic Information
CAS No.: 96-98-0
Name: 4-Methyl-3-nitrobenzoic acid
Article Data: 41
Molecular Structure:
Molecular Structure of 96-98-0 (4-Methyl-3-nitrobenzoic acid)
Formula: C8H7NO4
Molecular Weight: 181.148
Synonyms: p-Toluicacid, 3-nitro- (6CI,7CI,8CI);3-Nitro-4-methylbenzoic acid;3-Nitro-p-toluicacid;Benzoicacid, 4-methyl-3-nitro-;NSC 50659;
EINECS: 202-549-3
Density: 1.392 g/cm3
Melting Point: 187-190 °C(lit.)
Boiling Point: 351.4 °C at 760 mmHg
Flash Point: 159 °C
Solubility: <0.1 g/100 mL at 22 °C in water
Appearance: white to light yellow crystal powder
Hazard Symbols: HarmfulXn,IrritantXi
Risk Codes: 36/37/38-20/21/22
Safety: 36/37/39-26-22-36
PSA: 83.12000
LogP: 2.12460
Synthetic route
99-94-5

p-Toluic acid

96-98-0

4-methyl-3-nitrobenzoic acid

Conditions
ConditionsYield
With Iron(III) nitrate nonahydrate; phosphorus pentoxide In neat (no solvent) at 20℃; for 6h; Milling; Green chemistry;98%
With ammonium nitrate; sulfuric acid In dichloromethane at 0 - 20℃;92%
With nitric acid; indium(III) triflamide In 1,2-dichloro-ethane for 18h; Heating;84%
31680-07-6

4-methyl-3-nitrobenzaldehyde

96-98-0

4-methyl-3-nitrobenzoic acid

Conditions
ConditionsYield
bei der Oxydation;
99-87-6

4-methylisopropylbenzene

96-98-0

4-methyl-3-nitrobenzoic acid

Conditions
ConditionsYield
With nitric acid
With sulfuric acid; nitric acid at 50 - 70℃;
With manganese(IV) oxide; nitric acid
939-79-7

4-cyano-2-nitrotoluene

96-98-0

4-methyl-3-nitrobenzoic acid

Conditions
ConditionsYield
With hydrogenchloride at 100℃; im Druckrohr;
With sulfuric acid Hydrolysis;
35781-34-1

4-methyl-3-nitro-cinnamic acid

96-98-0

4-methyl-3-nitrobenzoic acid

Conditions
ConditionsYield
bei der Oxydation;
444667-11-2

2-(4-carboxy-2-nitrophenyl)-acetic acid

96-98-0

4-methyl-3-nitrobenzoic acid

Conditions
ConditionsYield
beim Erhitzen auf den Schmelzpunkt;
With ammonia at 120℃;
19910-92-0

3,3'-dinitro-4,4'-dimethylbenzophenone

A

96-98-0

4-methyl-3-nitrobenzoic acid

B

88-72-2

1-methyl-2-nitrobenzene

Conditions
ConditionsYield
With potassium hydroxide
bei der Kalischmelze;
104-85-8

para-methylbenzonitrile

96-98-0

4-methyl-3-nitrobenzoic acid

Conditions
ConditionsYield
With potassium nitrite; sulfuric acid; nitric acid
Multi-step reaction with 2 steps
1: concentrated sulfuric acid; H2O
2: absolute nitric acid / 0 °C
View Scheme
Multi-step reaction with 2 steps
1: durch Nitrierung
2: sulfuric acid / Hydrolysis
View Scheme
Multi-step reaction with 2 steps
1: fuming nitric acid
2: fuming hydrochloric acid / 100 °C / im Druckrohr
View Scheme
104-85-8

para-methylbenzonitrile

A

96-98-0

4-methyl-3-nitrobenzoic acid

B

19013-11-7

4-methyl-3-nitrobenzamide

Conditions
ConditionsYield
With sulfuric acid; nitric acid
With sulfuric acid; nitric acid
104-85-8

para-methylbenzonitrile

A

96-98-0

4-methyl-3-nitrobenzoic acid

B

16533-71-4

3,5-dinitro-p-toluic acid

Conditions
ConditionsYield
With potassium nitrite; sulfuric acid; nitric acid
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Chemistry

The molecular structure of 4-Methyl-3-nitrobenzoic acid (CAS NO.96-98-0):

IUPAC Name: 4-Methyl-3-nitrobenzoic acid 
Molecular Weight: 181.14548 g/mol
Molecular Formula: C8H7NO4 
Density: 1.392 g/cm3 
Melting Point: 187-190 °C(lit.)
Boiling Point: 351.4 °C at 760 mmHg
Flash Point: 159 °C
Index of Refraction: 1.6
Molar Refractivity: 44.55 cm3
Molar Volume: 130 cm3
Surface Tension: 60.3 dyne/cm 
Enthalpy of Vaporization: 62.91 kJ/mol 
Vapour Pressure: 1.53E-05 mmHg at 25 °C 
Water Solubility: <0.1 g/100 mL at 22 °C
XLogP3: 1.9
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Tautomer Count: 3
Exact Mass: 181.037508
MonoIsotopic Mass: 181.037508
Topological Polar Surface Area: 80.4
Heavy Atom Count: 13
Canonical SMILES: CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI: InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey: BBEWSMNRCUXQRF-UHFFFAOYSA-N
EINECS: 202-549-3
Product Categories: Intermediates of Dyes and Pigments; Benzoic acid; Organic acids

Uses

 4-Methyl-3-nitrobenzoic acid (CAS NO.96-98-0) is used as intermediates of medicine and dye.

Safety Profile

Hazard Codes: HarmfulXn, IrritantXi
Risk Statements: 36/37/38-20/21/22 
R36/37/38:Irritating to eyes, respiratory system and skin. 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 36/37/39-26-22-36 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S22:Do not breathe dust. 
S36:Wear suitable protective clothing.
WGK Germany: 1

Specification

 4-Methyl-3-nitrobenzoic acid (CAS NO.96-98-0) is also named as 3-Nitro-4-methylbenzoic acid ; 3-Nitro-para-toluic acid ; NSC 50659 ; m-Nitro-p-toluic acid ; 3-Nitro-p-toluic acid ; Benzoic acid, 4-methyl-3-nitro- ; p-Toluic acid, 3-nitro- (8CI) . 4-Methyl-3-nitrobenzoic acid (CAS NO.96-98-0) is white to light yellow crystal powder. It is insoluble in water. 4-Methyl-3-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. Flash point of 4-Methyl-3-nitrobenzoic acid is not available. It is probably combustible.