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5437-38-7

Basic Information
CAS No.: 5437-38-7
Name: 3-Methyl-2-nitrobenzoic acid
Article Data: 32
Cas Database
Molecular Structure:
Molecular Structure of 5437-38-7 (3-Methyl-2-nitrobenzoic acid)
Formula: C8H7NO4
Molecular Weight: 181.148
Synonyms: 2-Nitro-m-toluic acid;Benzoic acid, 3-methyl-2-nitro-;
EINECS: 226-610-9
Density: 1.393 g/cm3
Melting Point: 219-223 °C
Boiling Point: 339.958 °C at 760 mmHg
Flash Point: 153.358 °C
Solubility: <0.1 g/100 mL at 22 °C in water
Appearance: white to slightly yellow crystalline powder
Hazard Symbols: HarmfulXn,IrritantXi
Risk Codes: 36/37/38-20/21/22
Safety: 26-36-36/37/39-22
PSA: 83.12000
LogP: 2.12460
Synthetic route
5471-82-9

methyl 3-methyl-2-nitrobenzoate

5437-38-7

3-methyl-2-nitrobenzoic acid

Conditions
ConditionsYield
With sodium hydroxide In methanol at 20℃; Reagent/catalyst;80.96%
99-04-7

m-Toluic acid

5437-38-7

3-methyl-2-nitrobenzoic acid

Conditions
ConditionsYield
With nitric acid at -10℃; for 1h; Temperature;79%
With nitric acid at -10℃; for 1h; Inert atmosphere;50%
With nitric acid at -10℃; for 1h;49%

n-butyl 3-methyl-2-nitrobenzoate

5437-38-7

3-methyl-2-nitrobenzoic acid

Conditions
ConditionsYield
With hydrogenchloride In ethanol; water at 20℃;78.62%
99-04-7

m-Toluic acid

A

3113-72-2

5-methyl-2-nitrobenzoic acid

B

3113-71-1

3-methyl-4-nitrobenzoic acid

C

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;
99-04-7

m-Toluic acid

A

3113-72-2

5-methyl-2-nitrobenzoic acid

B

5437-38-7

3-methyl-2-nitrobenzoic acid

Conditions
ConditionsYield
With uronium nitrateA 45%
B 45%
With nitric acid
With sulfuric acid; potassium nitrate
623-11-0

1-methyl-4-nitrosobenzene

833454-20-9

4-methyl-3-nitro-tropolone

5437-38-7

3-methyl-2-nitrobenzoic acid

81-20-9

2,6-dimethylnitrobenzene

A

5437-38-7

3-methyl-2-nitrobenzoic acid

B

603-02-1

2,4-dinitro-m-xylene

Conditions
ConditionsYield
With nitric acid
99-04-7

m-Toluic acid

A

3113-71-1

3-methyl-4-nitrobenzoic acid

B

5437-38-7

3-methyl-2-nitrobenzoic acid

Conditions
ConditionsYield
With nitric acid
100-25-4

para-dinitrobenzene

58833-57-1

3-Methyl-2-nitro-benzoic acid

A

5437-38-7

3-methyl-2-nitrobenzoic acid

B

100-25-4

1,4-dinitroanthracene radical anion

Conditions
ConditionsYield
In water; isopropyl alcohol Rate constant; Thermodynamic data; Irradiation; electron transfer reaction ΔE exc.;
100-19-6

(4-nitrophenyl)ethanone

58833-57-1

3-Methyl-2-nitro-benzoic acid

A

5437-38-7

3-methyl-2-nitrobenzoic acid

B

100-19-6

p-nitroacetophenone anion radical

Conditions
ConditionsYield
In water; isopropyl alcohol Rate constant; Thermodynamic data; Irradiation; electron transfer reaction ΔE exc.;
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  • CAS:5437-38-7  3-Methyl-2-nitrobenzoic acid

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    3-Methyl-2-nitrobenzoic acid Chemical Properties Melting point 220-223 °C (lit.) Boiling point 314.24°C (rough estimate) density 1.4283 (rough estimate) refractive index 1.5468 (estimate) pka 2.26±0.10(Predicted) Wat

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Specification

The IUPAC name of 3-Methyl-2-nitrobenzoic acid is 3-methyl-2-nitrobenzoic acid. With the CAS registry number 5437-38-7, it is also named as Benzoic acid, 3-methyl-2-nitro-. The product's categories are Fine Chemical & Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid; Organic Acids. Besides, it is white to slightly yellow crystalline powder, which should be stored in sealed, dark, cool and dry place. In addition, its molecular formula is C8H7NO4 and molecular weight is 181.15.

The other characteristics of this product can be summarized as: (1)EINECS: 226-610-9; (2)ACD/LogP: 1.81; (3)# of Rule of 5 Violations: 0 ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.601; (12)Molar Refractivity: 44.553 cm3; (13)Molar Volume: 130.08 cm3; (14)Surface Tension: 60.33 dyne/cm; (15)Density: 1.393 g/cm3; (16)Flash Point: 153.358 °C; (17)Melting Point: 219-223 °C; (18)Water Solubility: <0.1 g/100 mL at 22 °C; (19)Enthalpy of Vaporization: 61.581 kJ/mol; (20)Boiling Point: 339.958 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of 3-Methyl-2-nitrobenzoic acid: this chemical can be prepared by 3-Methyl-benzoic acid.



This reaction needs conc. HNO3 at temperature of 0-5 °C. The yield is 38 %.

Uses of 3-Methyl-2-nitrobenzoic acid: this chemical is used as an intermediate in organic synthesis. Similarly, it can be used to produce 2-Amino-3-methyl-benzoic acid.



This reaction needs tin, Hydrochloric acid and Ethanol at temperature of 70 °C for 1.5 hours. The yield is 89 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. It is also harmful by inhalation, in contact with skin and if swallowed. Please do not breathe dust.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cc1cccc(c1[N+](=O)[O-])C(=O)O
(2)InChI: InChI=1/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)
(3)InChIKey: DGDAVTPQCQXLGU-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)
(5)Std. InChIKey: DGDAVTPQCQXLGU-UHFFFAOYSA-N