393-11-3
4-Nitro-3-(trifluoromethyl)aniline
CAS: 393-11-3
Molecular Formula: C7H5F3N2O2
393-11-3 - Names and Identifiers
| Name | 4-Nitro-3-(trifluoromethyl)aniline |
| Synonyms | 4-Nitro-α,α,α Flutamide Impurity A 5-Amino-2-nitrobenzotrifluoride 4-Nitro-3-trifluoromethyl aniline 4-Nitro-3-(trifluoromethyl)aniline α,α,α-Trifluoro-4-nitro-m-toluidine 4-nitro-3-(trifluoromethyl)benzeneamine 4-Nitro-3-(trifluoromethyl)aniline (FLU-1) N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide 4-Nitro-3-Triflouromethyl Aniline (Flutamide Intermediate) 5-Amino-2-nitrobenzotrifluoride, 4-Nitro-α,α,α-trifluoro-m-toluidine |
| CAS | 393-11-3 |
| EINECS | 206-884-6 |
| InChI | InChI=1/C9H7F3N2O3/c1-5(15)13-6-2-3-8(14(16)17)7(4-6)9(10,11)12/h2-4H,1H3,(H,13,15) |
| InChIKey | UTKUVRNVYFTEHF-UHFFFAOYSA-N |
393-11-3 - Physico-chemical Properties
| Molecular Formula | C7H5F3N2O2 |
| Molar Mass | 206.12 |
| Density | 1.4711 (estimate) |
| Melting Point | 125-129 °C (lit.) |
| Boling Point | 326.4±42.0 °C(Predicted) |
| Flash Point | 189.5°C |
| Solubility | DMSO (Slightly), Methanol (Slightly) |
| Vapor Presure | 2.78E-06mmHg at 25°C |
| Appearance | Crystallization |
| Color | Yellow to Orange-Yellow |
| BRN | 2650702 |
| pKa | -0.22±0.10(Predicted) |
| Storage Condition | 2-8°C |
| Refractive Index | 1.532 |
| MDL | MFCD00014717 |
| Physical and Chemical Properties | Yellow Crystal |
| Use | Used as pharmaceutical, pesticide intermediates |
393-11-3 - 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 - Wear suitable protective clothing and gloves. |
| WGK Germany | 2 |
| HS Code | 29214200 |
| Hazard Note | Irritant |
393-11-3 - Reference Information
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| Use | 5-amino-2-nitrotrifluorotoluene is an organic intermediate, which can be prepared from m-chlorotrifluorotoluene in two steps. There are reports that it can be used to prepare pharmaceutical and optical waveguide material intermediates 4-bromo-2-nitrotrifluorotoluene and non-steroidal anti-androgen drug flutamide. Used as an intermediate in medicine and pesticide |
| preparation | ① 5-chloro -2-nitrotrifluorotoluene in a 500ml four-mouth bottle, 111.46g(1.15mol) of concentrated nitric acid and 402.5g(4.025mo) of 98% sulfuric acid are sequentially added, stirred evenly, 180.55g(1mol) of m-chlorotrifluorotoluene are added dropwise at room temperature, the dropwise addition is completed, and the temperature is raised to 50 ℃ for reaction for 2 hours, the nitrification solution is then transferred to a separatory funnel and left to layer to remove sulfuric acid. The organic phase was washed with 5% sodium carbonate aqueous solution and water to neutral and dried to obtain 191 g5-chloro-2-nitrotrifluorotoluene with 84.7% yield. product identification: 1H-NMR (CDCl 3,400MHZ):δ7.92(1H,d,J = 8.8HZ),δ7.82(1H,d,J = 2.0HZ);δ7.75(1H,dd,J = 2.4HZ,J = 2.0HZ),m/z = 224.98(100%). (2) 5-amino -2-nitrotrifluorotoluene add 188.8g of 5-chlorine -2-nitrotrifluorotoluene, 566.6g of 24% ammonia water, 34g of liquid ammonia and 9g of catalyst to a 1000ml high-pressure reactor, react at 175 ℃ for 8 hours, until the pressure reaches 3.6Mpa, drops to room temperature, removes excess ammonia gas under reduced pressure, and filters to obtain 180.8 g5 amino 2-nitrotrifluorotoluene wet product, 155.2g dry product (Fp.:127~128 ℃) was obtained by vacuum drying at 50 ℃ with a yield of 94%. product identification: 1H-NMR (CDCl 3,400MHZ):δ7.99(1H,d,J = 8.8HZ),δ7.00(1H,d,J = 2.4HZ),δ6.80(1H,dd,J = 2.4HZ,J = 2.4HZ),δ4.52(2H,s),m/z = 206.03(100%). |
Last Update：2024-04-09 21:04:16
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