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| CAS No.: | 5437-38-7 |
|---|---|
| Name: | 3-Methyl-2-nitrobenzoic acid |
| Article Data: | 32 |
| Molecular Structure: | |
|
|
|
| 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: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36-36/37/39-22 |
| PSA: | 83.12000 |
| LogP: | 2.12460 |
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| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol at 20℃; Reagent/catalyst; | 80.96% |
| Conditions | Yield |
|---|---|
| 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% |
- 5437-38-7
3-methyl-2-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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; |
| Conditions | Yield |
|---|---|
| With uronium nitrate | A 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
| Conditions | Yield |
|---|---|
| With nitric acid |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In water; isopropyl alcohol Rate constant; Thermodynamic data; Irradiation; electron transfer reaction ΔE exc.; |
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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.
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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.
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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