98-16-8
3-Aminotrifluorotoluene
CAS: 98-16-8
Molecular Formula: C7H6F3N
98-16-8 - Names and Identifiers
| Name | 3-Aminotrifluorotoluene |
| Synonyms | CGA 72903 3-Trifluormethylanilin m-aminobenzotrifluoride 3-aminobenzotrifluoride 3-Aminotrifluorotoluene 3-Trifluoromethylaniline 3-(Trifluoromethyl)aniline META-AMINOBENZOTRIFLUORIDE 3-(Trifluoromethyl)Aniline M-(Trifluoromethyl)aniline META-TRIFLUOROMETHYLANILINE META-AMINOBENZOLTRIFLUORIDE 3-(TRIFLUOROMETHYL)BENZAMINE 3-(trifluoromethyl)benzenamine 3-(Trifluoromethyl)phenylamine alpha,alpha,alpha-trifluoro-m-toluidine 3-amino-alpha,alpha,alpha-trifluorotoluene |
| CAS | 98-16-8 |
| EINECS | 202-643-4 |
| InChI | InChI=1/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 |
| InChIKey | VIUDTWATMPPKEL-UHFFFAOYSA-N |
98-16-8 - Physico-chemical Properties
| Molecular Formula | C7H6F3N |
| Molar Mass | 161.12 |
| Density | 1.29 g/mL at 25 °C(lit.) |
| Melting Point | 5 °C |
| Boling Point | 187°C(lit.) |
| Flash Point | 185°F |
| Water Solubility | 5 g/L (20 ºC) |
| Solubility | 5 g/L (20°C) |
| Vapor Presure | 0.3 mm Hg ( 20 °C) |
| Appearance | Liquid |
| Specific Gravity | 1.290 |
| Color | Clear light yellow |
| Exposure Limit | ACGIH: TWA 2.5 mg/m3NIOSH: IDLH 250 mg/m3 |
| BRN | 387672 |
| pKa | 3.49(at 25℃) |
| Storage Condition | Store below +30°C. |
| Refractive Index | n20/D 1.480(lit.) |
| Physical and Chemical Properties | This product is colorless and transparent liquid, m.p.5 ~ 6 ℃, B. p.187 ℃,n20D 1.4800, relative density 1.290,f.p.85 ℃, soluble in ethanol, toluene, benzene and other solvents. |
| Use | Mainly used as pharmaceutical, pesticide, dye intermediates |
98-16-8 - Risk and Safety
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R33 - Danger of cumulative effects R23 - Toxic by inhalation R21/22 - Harmful in contact with skin and if swallowed. R26 - Very Toxic by inhalation R24 - Toxic in contact with skin R22 - Harmful if swallowed 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. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S28A - |
| UN IDs | UN 2948 6.1/PG 2 |
| WGK Germany | 2 |
| RTECS | XU9180000 |
| TSCA | T |
| HS Code | 29214300 |
| Hazard Note | Toxic/Irritant |
| Hazard Class | 6.1 |
| Packing Group | II |
98-16-8 - Nature
Open Data Verified Data
colorless oily liquid with a taste as aniline. The boiling point is 187.5 ℃, the relative density is 1.30467 (12.5 ℃), and the refractive index is 1. 482~1. 486 (12.5 ℃). Insoluble in water, soluble in alcohol, ether. It turned brown when exposed to photo-oxidation. It can react with sodium nitrite to generate diazonium salt, and then can be made into a series of derivatives.
Last Update：2024-01-02 23:10:35
98-16-8 - Preparation Method
Open Data Verified Data
obtained by reduction of M-nitrotoluene trifluoride.
Last Update：2022-01-01 10:51:20
98-16-8 - Use
Open Data Verified Data
currently used for the preparation of antipsychotic drugs fluphenazine, trifluoperazine, trifluorobutylene, etc.; Also used in the synthesis of herbicides flumidone, fludrodone, Nor-flurazon, etc, for controlling broad-leaved weeds and perennial weeds such as wheat and cotton fields.
Last Update：2022-01-01 10:51:19
98-16-8 - Safety
Open Data Verified Data
- This product decomposes toxic smoke by heat. Inhalation, skin absorption, digestive tract into the cause of poisoning.
- The packaging shall be made of glass bottles and wooden cases with inner lining of bedding or iron drum. Store in a cool, ventilated warehouse. Keep away from the fire, heat source, avoid direct sunlight; And edible raw materials Isolation of the storage and transportation; Handling light light unloading, to prevent damage to the container.
Last Update：2022-01-01 10:51:20
98-16-8 - Reference Information
| LogP | 2.09-2.16 at 25-30℃ and pH5.9 |
| surface tension | 64.5mN/m at 1g/L and 22.2 ℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| preparation of M-bromotrifluorotoluene | 1. Direct bromination of trifluoromethylbenzene the yield of this method was 80%. Raw material consumption quota: Trifluoromethyl benzene (≥ 98%)686kg/t, bromine 1142kg/t, iron powder 200kg/t. 2. By M-amino trifluorotoluene diazotization, substitution derived. M-aminotrifluorotoluene was slowly added to hydrobromic acid with stirring at a temperature not exceeding 50 °c. After cooling, sodium nitrite solution was added and the temperature was controlled below 10 °c until the end of diazotization. The diazo solution was added to a boiled solution of cuprous bromide and hydrobromic acid and water vapor distillation was initiated to distill the organic matter with water vapor. The distillate was layered, and the organic layer was taken, washed with concentrated sulfuric acid, washed with water and dilute alkali solution, and washed with water until neutral. The oil layer was dehydrated with anhydrous calcium chloride, filtered and distilled under reduced pressure to collect fraction at 73-74.5 ℃(6.0kPa) to obtain m-bromotrifluorotoluene. |
| Use | 3-trifluoromethylaniline is an intermediate of the herbicides fluron, Fluridone and pyrifluoroaniline, it is also a pharmaceutical intermediate, such as for the synthesis of butyl fluoride acid, fluoride Ester, fluphenazine, trifluoropromazine, fluorine and so on. dyes, important intermediates for pharmaceuticals and pesticides. For the manufacture of antipsychotic drugs fluphenazine, triflurazol, trifluorobutylene and so on. It is used in the synthesis of herbicides such as fluoridone, fluororotone, Norflurazon, etc., for controlling broad-leaved weeds and perennial weeds such as wheat fields and cotton fields. mainly used as pharmaceutical, pesticide, dye intermediates |
| production method | reduction of M-nitrobenzotrifluoride with iron powder: hydrochloric acid and iron powder were sequentially added into water and heated to 80 ℃, slowly add M-nitrotrifluorotoluene Dropwise, control it at 80-85 ℃, raise the temperature to reflux within 10% H, keep the temperature for 3H, cool to 50 ℃, add 1.7 times of sodium carbonate solution (), distill, the distillate was separated from the aqueous layer, and the oil was dried over anhydrous sodium sulfate and filtered to obtain meta-amino trifluorotoluene. The yield was 85.7%. The preparation method is to add M-trifluoromethyl nitrobenzene, solvent ethanol and catalyst in sequence in the autoclave, replace the air in the autoclave with nitrogen, then start stirring, and enter hydrogen gas, keep the pressure in the kettle at about 0.1 MPa, control the temperature at (100±5)℃, react until hydrogen is not absorbed, and the reaction time is about 1 h, and cool with cooling water, the temperature in the kettle was lowered to below 40 ° C., the residual pressure in the kettle was used to discharge the material, the reaction solution was filtered, the catalyst was removed, the solvent and water were distilled off under normal pressure, and the product was distilled under reduced pressure. |
| category | toxic substances |
| toxicity grade | high toxicity |
| Acute toxicity | oral-rat LD50: 480 mg/kg; Oral-mouse LD50: 220 mg/kg |
| flammability hazard characteristics | open flame flammable; Thermal decomposition releases toxic aniline, nitrogen oxides and fluoride gases |
| storage and transportation characteristics | The warehouse is ventilated and dried at low temperature; It is stored and transported separately from food raw materials |
| fire extinguishing agent | carbon dioxide, sand, foam, water |
| Occupational Standard | SEL 0.5 mg/m3 |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 20:49:11
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