RARECHEM AL BO 0346
3-Methyl-4-nitrobenzoic acid
CAS: 3113-71-1
Molecular Formula: C8H7NO4
RARECHEM AL BO 0346 - Names and Identifiers
| Name | 3-Methyl-4-nitrobenzoic acid |
| Synonyms | RARECHEM AL BO 0346 Methyl-4-nitrobenzoic 4-Nitro-m-toluic acid m-Toluic acid, 4-nitro- 3-methyl-4-nitrobenzoate 3-methyl-4-nitro-benzoicaci 3-Methyl-4-nitrobenzoic acid m-Methyl-p-Nitrobenzoic acid 4-NITRO-3-METHYLBENZOIC ACID 4-Nitro-3-Methyl benzoic acid 3-Methyl-4-nitronbenzoic acid 3-Methy-4-nitrobenzoatic Acid Benzoic acid, 3-methyl-4-nitro- 3-METHYL-4-NITROBENZOIC ACID FOR SYNTHES 5-Carboxy-2-nitrotoluene, 4-Nitro-m-toluic acid |
| CAS | 3113-71-1 |
| EINECS | 221-479-4 |
| 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 |
| InChIKey | XDTTUTIFWDAMIX-UHFFFAOYSA-N |
RARECHEM AL BO 0346 - Physico-chemical Properties
| Molecular Formula | C8H7NO4 |
| Molar Mass | 181.15 |
| Density | 1.4283 (rough estimate) |
| Melting Point | 216-218 °C (lit.) |
| Boling Point | 314.24°C (rough estimate) |
| Flash Point | 161.2°C |
| Water Solubility | <0.1 g/100 mL at 22 ºC |
| Solubility | slightly sol. in Alcohol |
| Vapor Presure | 1.1E-05mmHg at 25°C |
| Appearance | Amorphous Powder |
| Color | Yellow |
| BRN | 1959154 |
| pKa | 3.49±0.10(Predicted) |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | 1.5468 (estimate) |
| MDL | MFCD00007168 |
RARECHEM AL BO 0346 - Risk and Safety
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S22 - Do not breathe dust. |
| WGK Germany | 3 |
| TSCA | Yes |
| HS Code | 29163900 |
| Hazard Note | Irritant |
RARECHEM AL BO 0346 - Reference Information
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| application | 3-methyl -4-nitrobenzoic acid is a fine chemical product with high added value, and many important organic products can be further synthesized with it as raw material, such as 4-chloroquinazoline-6-ethyl formate, 2-n-propyl-4-methyl-6-carboxybenzimidazole, 4-methyl-2-ethyl-1H-benzimidazol-6-methyl formate, 3, 4-dihydro-4-quinazoline, 4-aminophen-1, 3-dicarboxylic acid, 4-amino-3-methylbenzoate methyl ester, 4-nitrophenyl -1, 3-dicarboxylic acid, etc.; in addition, 3-methyl-4-nitrobenzoic acid is also used in medicine, Is an important intermediate for the synthesis of antihypertensive drugs telmisartan and AIDS drugs. |
| preparation | (1) in 200mL 40%(wt%)H2SO4 solution, 20 gCr2(SO4)3 solid is added, stirred to dissolve it as anodic liquid; 80mL 10%(wt%)H2SO4 solution was used as cathode liquid. The electrolytic cell is divided into an anode chamber and a cathode chamber with ceramic separation. The anode liquid is poured into the anode chamber and the cathode liquid is poured into the cathode chamber. The anode is a lead dioxide plate and the cathode is a lead rod. During electrolysis, the temperature of the electrolyte in the electrolytic cell is controlled to be 350C, the cell voltage is 4V, and the current density is 500Am-2. When the anode liquid changes from dark green to brown red, stop electrolysis. Subsequently, the anode liquid is evaporated to obtain a red chromium trioxide solid. After filtration, 9g of chromium trioxide is obtained. The yield is 90%. The filtrate (denoted as A) is concentrated sulfuric acid containing a small amount of trivalent chromium and hexavalent chromium, which can be recycled and used for the preparation of anode liquid in the next cycle;(2) Dissolve 8g of chromium trioxide solid obtained by electrolysis in 75ml of 50% sulfuric acid solution, and heat the solution to 500C, under continuous stirring, 2.5 mL2, 4-dimethylnitrobenzene is slowly added dropwise to the solution. After the dropwise addition, the stirring reaction is continued for 4 hours. Then, the reaction temperature is raised to 700C and the reaction is stirred for 6 hours. Then continue to raise the temperature to 900C and stir for 6 hours. After the reaction is completed, filter (the filtrate is marked as B), the solid is washed with water, then the solid is dissolved in 0.5MNaOH solution, then filtered, the filtrate is acidified with 1MH2SO4 to PH 3, at which time a large amount of white precipitate is generated, the precipitate is filtered, washed with water, the resulting solid is 3-methyl -4-nitrobenzoic acid, dried at 800C, the yield is 75%;(3) Mixing the filtrate B in (2) above with the filtrate A in (1) as anodic liquid, replacing the anodic liquid in step (1), and repeating step (1) to obtain a red chromium trioxide solid 8.6g, the yield of which is 85%, and the filtrate (denoted as A) is concentrated sulfuric acid containing a small amount of trivalent chromium and hexavalent chromium, which can be recycled and used for the preparation of anodic liquid in the next cycle;(4) Using the chromium trioxide solid prepared in step (3) and repeating the process of step (2), the yield of 3-methyl-4-nitrobenzoic acid is 70%. |
Last Update：2024-04-09 02:00:08
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