| Identification | More | [Name]
3-Fluoro-4-methylbenzonitrile | [CAS]
170572-49-3 | [Synonyms]
3-FLUORO-4-METHYLBENZONITRILE
3-FLUORO-P-TOLUNITRILE
4-CYANO-2-FLUOROTOLUENE
Benzonitrile, 3-fluoro-4-methyl-(9CI)
3-Fluoro-4-methylbenzonitrile 98%
3-Fluoro-4-methylbenzonitrile98%
3-Fluoro-p-tolunitrile (CN=1)
4-Cyano-2-fluoro-1-methylbenzene
4-METHYL-3-FLUOROBENZONITRILE | [Molecular Formula]
C8H6FN | [MDL Number]
MFCD00153174 | [Molecular Weight]
135.14 | [MOL File]
170572-49-3.mol |
| Chemical Properties | Back Directory | [Appearance]
white to light yellow crystal powder | [Melting point ]
47-51 °C | [Boiling point ]
204°C | [density ]
1.11±0.1 g/cm3(Predicted) | [Fp ]
182 °F
| [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
soluble in Methanol | [form ]
powder to crystal | [color ]
White to Orange to Green | [BRN ]
7700177 | [InChI]
InChI=1S/C8H6FN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3 | [InChIKey]
KUQQONVKIURIQU-UHFFFAOYSA-N | [SMILES]
C(#N)C1=CC=C(C)C(F)=C1 | [CAS DataBase Reference]
170572-49-3(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi,T | [Risk Statements ]
R41:Risk of serious damage to eyes. | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S39:Wear eye/face protection . | [RIDADR ]
3276 | [WGK Germany ]
3
| [Hazard Note ]
Toxic | [HazardClass ]
6.1 | [PackingGroup ]
III | [HS Code ]
29269090 |
| Hazard Information | Back Directory | [Chemical Properties]
white to light yellow crystal powder | [Uses]
3-Fluoro-4-methylbenzonitrile is a nitrile derivative that can be used as a pharmaceutical intermediate. | [Synthesis]
General procedure for the synthesis of 3-fluoro-4-methylbenzonitrile from methyl 2-(4-cyano-2-fluorophenyl)acetate: 1.0 g of methyl 2-(4-cyano-2-fluorophenyl)acetate was added to a 50 mL four-necked flask, followed by the addition of 0.19 g of water, 1.15 g of 95% anhydrous calcium chloride and 15 g of N,N-dimethylacetamide. The mixture was stirred and heated to 140°C to 145°C and the reaction was carried out for 20 to 24 hours (the progress of the reaction was monitored by HPLC to ensure >99% conversion). Upon completion of the reaction, the mixture was cooled to 60°C to 70°C and subsequently concentrated under reduced pressure. Finally, the product was purified by column chromatography to afford 0.62 g of 3-fluoro-4-methylbenzonitrile as a light yellow solid in 89.0% yield. | [References]
[1] Patent: CN107673994, 2018, A. Location in patent: Paragraph 0063; 0064; 0065 |
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