M-NITROBENZOTRIFLUORIDE
3-Nitrobenzotrifluoride
CAS: 98-46-4
Molecular Formula: C7H4F3NO2
M-NITROBENZOTRIFLUORIDE - Names and Identifiers
| Name | 3-Nitrobenzotrifluoride |
| Synonyms | Nitrobenzotrifluoride 3-Nitrobenzotrifluoride m-Nitrotrifluorotoluene m-nitrotrifluorotoluene M-NITROBENZOTRIFLUORIDE 1,3-Nitrobenzotrifluoride m-Trifluoromethylnitrobenzene m-nitrotrifluoromethylbenzene M-NITRO-A,A,A-TRIFLUOROTOLUENE M-(TRIFLUOROMETHYL)NITROBENZENE 1-trifluoromethyl-3-nitrobenzene 1-Nitro-3-(trifluoromethyl)benzene 1-nitro-3-(trifluoromethyl)-benzen 3-Nitro-alpha,alpha,alpha-trifluorotoluene alpha,alpha,alpha-Trifluoro-3-nitrotoluene 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
| CAS | 98-46-4 |
| EINECS | 202-670-1 |
| InChI | InChI=1/C11H6ClF3N2O2/c12-6-1-3-7(4-2-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19) |
| InChIKey | WHNAMGUAXHGCHH-UHFFFAOYSA-N |
M-NITROBENZOTRIFLUORIDE - Physico-chemical Properties
| Molecular Formula | C7H4F3NO2 |
| Molar Mass | 191.11 |
| Density | 1.436g/mLat 25°C(lit.) |
| Melting Point | -5 °C |
| Boling Point | 200-205°C(lit.) |
| Flash Point | 190°F |
| Water Solubility | 0.4 g/L (20 ºC) |
| Vapor Presure | 7.05E-07mmHg at 25°C |
| Appearance | clear liquid |
| Color | Colorless to Yellow to Green |
| Exposure Limit | ACGIH: TWA 2.5 mg/m3NIOSH: IDLH 250 mg/m3 |
| BRN | 2051362 |
| Refractive Index | n20/D 1.472(lit.) |
| Physical and Chemical Properties | This product is colorless liquid, B. p.200 ~ 205 ℃,n20D 1.4720, relative density 1.436,f.p.87 ℃, soluble in ethanol, ether, benzene, toluene and other solvents. |
| Use | Used as pharmaceutical, pesticide, dye intermediates |
M-NITROBENZOTRIFLUORIDE - Risk and Safety
| Risk Codes | R22 - Harmful if swallowed R26 - Very Toxic by inhalation R36/37/38 - Irritating to eyes, respiratory system and skin. R52/53 - Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. R21/22 - Harmful 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. S28 - After contact with skin, wash immediately with plenty of soap-suds. S36/37 - Wear suitable protective clothing and gloves. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S28A - |
| UN IDs | UN 2306 6.1/PG 2 |
| WGK Germany | 2 |
| RTECS | XT3500000 |
| TSCA | Yes |
| HS Code | 29049090 |
| Hazard Note | Highly Toxic/Irritant |
| Hazard Class | 6.1 |
| Packing Group | II |
M-NITROBENZOTRIFLUORIDE - Nature
Open Data Verified Data
colorless transparent liquid. The relative density was 1. 4357. Melting Point -2.4 °c. Boiling point 202.8 C, 105 C (4kPa). Refractive index 1.4719. Soluble in ethanol, ether, insoluble in water.
Last Update：2024-01-02 23:10:35
M-NITROBENZOTRIFLUORIDE - Preparation Method
Open Data Verified Data
prepared by Nitration with toluene trifluoride.
Last Update：2022-01-01 10:50:49
M-NITROBENZOTRIFLUORIDE - Use
Open Data Verified Data
It is used in medicine for the synthesis of benzfluorothiazide and the like.
Last Update：2022-01-01 10:50:49
M-NITROBENZOTRIFLUORIDE - Safety
Open Data Verified Data
- This product is toxic. Mild irritation to skin and mucous membranes. Thermal decomposition will release toxic nitrogen oxides and fluoride smoke.
- It is packed in plastic iron drum with 250kg lining. Store in a cool, ventilated warehouse. With edible raw materials, oxidant Isolation storage and transportation.
Last Update：2022-01-01 10:50:49
M-NITROBENZOTRIFLUORIDE - Reference Information
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Use | 3-trifluoromethylnitrobenzene is an intermediate of the herbicides fluron, Fluridone and pirfluoroaniline, it is also an intermediate of butyl flufenate, flurofluoro Ester, flusalen, monophoryl ethyl ester, trifluorothiazine, fluphenazine, triflupromazine, and the like. used in organic synthesis. In medicine for the synthesis of benzylfluthiazine. used as pharmaceutical, pesticide, dye intermediate |
| production method | is obtained by nitration of toluene trifluoride. Concentrated sulfuric acid was added into the reaction pot, fuming sulfuric acid and concentrated nitric acid were added under stirring and cooling, heated to 40 °c, and trichlorotoluene was added dropwise, and the temperature was controlled at 40-45 °c. After addition, the mixture was reacted at 50-55 ° C. For 3H, cooled to room temperature, and left to stand to remove the lower acid solution. The upper layer liquid was put into 5 times the amount of ice water, and the mixture was left to stand and layered. The separated Nitro substance was washed with 2% sodium carbonate solution and water to obtain m-nitrotoluene trifluoride. The yield was close to 93%. The preparation method is to add concentrated sulfuric acid and concentrated nitric acid in the reaction bottle, start stirring, Dropwise add trifluorotoluene, control the reaction temperature at about 50 ℃, and then continue to stir and react for 2 h after dropping, then the crude product contains about 91% of meta-body, 6.8% of ortho-body and 2.0% of para-body, and the organic phase is washed with secondary water, alkali and water to pH = 7~8, the crude product was fractionated to give 3-trifluoromethylnitrobenzene. |
| category | toxic substances |
| toxicity grade | poisoning |
| Acute toxicity | oral-rat LD50: 610 mg/kg; Oral-mouse LD50: 520 mg/kg |
| flammability hazard characteristics | flammable; Thermally decomposed toxic fluoride and nitrogen oxide gases |
| storage and transportation characteristics | The warehouse is ventilated and dried at low temperature; It is stored and transported separately from oxidant and food |
| fire extinguishing agent | water mist, foam, carbon dioxide |
| Occupational Standard | sel 1 mg/m3 |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-10 22:29:15
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