| Identification | More | [Name]
2-METHYL-5-NITROBENZOTRIFLUORIDE | [CAS]
89976-12-5 | [Synonyms]
2-METHYL-5-NITROBENZOTRIFLUORIDE
4-NITRO-2-(TRIFLUOROMETHYL)TOLUENE | [EINECS(EC#)]
806-491-5 | [Molecular Formula]
C8H6F3NO2 | [MDL Number]
MFCD01631684 | [Molecular Weight]
205.13 | [MOL File]
89976-12-5.mol |
| Chemical Properties | Back Directory | [Melting point ]
34-35 °C | [Boiling point ]
220.5±35.0 °C(Predicted) | [density ]
1.357±0.06 g/cm3(Predicted) | [storage temp. ]
Inert atmosphere,2-8°C | [form ]
Solid | [color ]
Off-white | [Water Solubility ]
Slightly soluble in water. | [Sensitive ]
Moisture Sensitive | [InChI]
InChI=1S/C8H6F3NO2/c1-5-2-3-6(12(13)14)4-7(5)8(9,10)11/h2-4H,1H3 | [InChIKey]
SVQCVQCIZWSPPX-UHFFFAOYSA-N | [SMILES]
C1(C)=CC=C([N+]([O-])=O)C=C1C(F)(F)F | [CAS DataBase Reference]
89976-12-5(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . | [Hazard Note ]
Harmful | [HazardClass ]
6.1 | [HazardClass ]
IRRITANT-HARMFUL | [HS Code ]
2904990090 |
| Hazard Information | Back Directory | [Chemical Properties]
light yellow or crystalline | [Uses]
Employed as an important intermediate for raw material for organic synthesis, agrochemical, pharmaceutical and dyestuff field | [Synthesis]
General procedure for the synthesis of 2-methyl-5-nitrobenzotrifluoride from o-toluotrifluoride: 50 g of 2-trifluoromethyltoluene and 250 g of 98% sulfuric acid were added to a 250 mL four-necked flask with stirring and cooled to 10°C. The reaction was carried out over a period of time. 50 g of 65% nitric acid was added slowly and dropwise over a period of about 2 hours to ensure complete reaction. Upon completion of the reaction, the reaction solution was poured into 200 g of crushed ice and layered with 150 mL of dichloromethane. The aqueous phase was extracted once more with 100 mL of dichloromethane and the organic phases were combined. The organic phase was washed sequentially with 80 mL of saturated sodium bicarbonate solution and 50 mL of water. Concentration to dryness gave 62 g of a light yellow oily product in 97% yield. The product did not need further purification and could be used directly in the next reaction. | [References]
[1] Patent: CN106316864, 2017, A. Location in patent: Paragraph 0049; 0050; 0056; 0057; 0063; 0064 |
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