5-Nitroisophthalic acid
5-Nitroisophthalic acid
CAS: 618-88-2
Molecular Formula: C8H5NO6
5-Nitroisophthalic acid - Names and Identifiers
5-Nitroisophthalic acid - Physico-chemical Properties
| Molecular Formula | C8H5NO6 |
| Molar Mass | 211.13 |
| Density | 1.6342 (rough estimate) |
| Melting Point | 259-261°C(lit.) |
| Boling Point | 350.79°C (rough estimate) |
| Flash Point | 120°C |
| Water Solubility | Soluble in water.1.5 g/L at 20°C |
| Solubility | Acetonitrile (Slightly, Heated), DMSO (Slightly), Methanol (Slightly) |
| Vapor Presure | 0Pa at 25℃ |
| Appearance | Yellow powder |
| Color | White to Off-White |
| BRN | 1976587 |
| pKa | 2.81±0.10(Predicted) |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | 1.5282 (estimate) |
| MDL | MFCD00007254 |
| Physical and Chemical Properties | Melting point 260-264°C |
| Use | Useful as a new intermediate for diastereography (X-ray contrast agent) as a diagnostic agent and as an intermediate for disperse dyes |
5-Nitroisophthalic acid - Risk and Safety
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R40 - Limited evidence of a carcinogenic effect |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S22 - Do not breathe dust. |
| UN IDs | 2811 |
| WGK Germany | 3 |
| TSCA | Yes |
| HS Code | 29173990 |
5-Nitroisophthalic acid - Introduction
Soluble in alcohol, ether and hot water.
Last Update：2022-10-16 17:27:13
5-Nitroisophthalic acid - Reference Information
| LogP | 1.1 at 25℃ |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Introduction | 5-nitroisophthalic acid is an important intermediate raw material for non-ionic contrast agents such as iohexol, it is also the starting material of disperse dye 2, 6-dicyano-4-nitroaniline, which has a wide range of applications and market prospects. |
| Use | 5-nitroisophthalic acid is used in the synthesis of a novel pharmaceutical compound based on PDE IV inhibitors; for the treatment of respiratory diseases. It is also used in the synthesis of coordination polymers. 2, 6-dicyano-4-nitroaniline can be obtained by cyanation and ammonification. It is an important intermediate of disperse dyes. In the first step, 5-nitroisophthalonitrile was prepared by using xylene as solvent and refluxing at 135-140 ℃ for 2-4H. The yield was over 91%. The second step of the amination reaction was carried out at 25 ° C. To 30 ° C. For 4 hours, and the yield was more than 80%. 5-nitroisophthalic acid is also an intermediate of new diastereography for diagnostic agents. used as intermediate of medicine, pesticide, dye and pigment used as new diatria (X-ray contrast agent) intermediates and intermediates used as Disperse dyes important intermediates for disperse dyes. 5-nitroisophthalic acid is also an intermediate of new diastereography for diagnostic agents. |
| preparation | concentrated sulfuric acid (104.3mL,1.92mol) was added to a three-necked flask, followed by the addition of isophthalic acid (40g,0.24mol), stirred and heated to 60 ° C. For 0.5h, 60% nitric acid (37.8g,0.36mol) was started to be added dropwise, and the dropping acceleration was controlled and the addition was completed in 2 hours. After completion of the addition, the reaction was incubated at 60 ° C. For 2 hours. After cooling to below 50 °c, 100ml of water was added dropwise. The material was cooled to room temperature, poured into the filter, suction filtered to remove the waste acid, the filter cake was washed with water, dried and recrystallized to obtain 34.6g of white product with a yield of 68.4%. |
| production method | isophthalic acid (isophthalic acid) is obtained by Nitration with fuming nitric acid. Fuming nitric acid was added to the reaction Pan, isophthalic acid was added under stirring, the temperature was raised to reflux for 6h, excess nitric acid was distilled off, and the crystals were cooled. Filter and wash the filter cake with ice-water. The obtained crude product was recrystallized with water to obtain 5-nitroisophthalic acid. |
Last Update：2024-04-10 22:29:15
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