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Cas Database |
| Name |
2,4,6-Trifluorobenzonitrile |
EINECS | -0 |
| CAS No. | 96606-37-0 | Density | 1.37 g/cm3 |
| PSA | 23.79000 | LogP | 1.97558 |
| Solubility | N/A | Melting Point |
57-61 °C |
| Formula | C7H2F3N | Boiling Point | 166.5 °C at 760 mmHg |
| Molecular Weight | 157.095 | Flash Point | 54.5 °C |
| Transport Information | UN 3276 | Appearance | white to light yellow crystal powder |
| Safety | 36/37/39-26-36 | Risk Codes | 36/37/38-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn,  T,  Xi
|
| Synonyms |
2,4,6-Ditrfluorobenzonitrile; |
Article Data | 7 |
2,4,6-Trifluorobenzonitrile Synthetic route
- 96606-37-0
2,4,6-trifluorobenzonitrile
| Conditions | Yield |
|---|---|
| In 1,4-dioxane at 100℃; for 3h; Kinetics; Inert atmosphere; Schlenk technique; Sealed tube; | 98% |
- 31881-89-7
2,4,6-trifluoro-3,5-dichlorobenzonitrile
- 96606-37-0
2,4,6-trifluorobenzonitrile
| Conditions | Yield |
|---|---|
| With formic acid; zinc In water at 75℃; Solvent; | 85% |
| With hydrogenchloride; acetic acid; zinc In water at 90 - 105℃; for 6h; Reagent/catalyst; Temperature; | 79.8% |
| With palladium 10% on activated carbon; hydrogen; N-ethyl-N,N-diisopropylamine In ethyl acetate at 90℃; under 3750.38 Torr; for 12h; Solvent; Temperature; Reagent/catalyst; Autoclave; | |
| With palladium 10% on activated carbon; hydrogen; triethylamine In ethyl acetate at 60 - 65℃; under 7500.75 - 9000.9 Torr; for 8h; Solvent; Temperature; Autoclave; |
- 96606-37-0
2,4,6-trifluorobenzonitrile
| Conditions | Yield |
|---|---|
| With acetic acid; zinc In water at 70℃; for 3h; | 60% |
- 82019-50-9
2,4,6-trifluorobenzamide
- 96606-37-0
2,4,6-trifluorobenzonitrile
| Conditions | Yield |
|---|---|
| With phosphorus pentoxide at 200 - 250℃; for 1.25h; | 55% |
- 20925-85-3
pentachlorobenzonitrile
- 96606-37-0
2,4,6-trifluorobenzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: potassium fluoride / sulfolane / 3 h / 130 - 140 °C / Inert atmosphere 2: N-ethyl-N,N-diisopropylamine; palladium 10% on activated carbon; hydrogen / ethyl acetate / 12 h / 90 °C / 3750.38 Torr / Autoclave View Scheme | |
| Multi-step reaction with 2 steps 1: 1,3-dimethyl-2-imidazolidinone; potassium fluoride; cetyltrimethylammonium chloride / 3 h / 150 - 160 °C 2: palladium 10% on activated carbon; hydrogen; triethylamine / ethyl acetate / 8 h / 60 - 65 °C / 7500.75 - 9000.9 Torr / Autoclave View Scheme | |
| Multi-step reaction with 2 steps 1: potassium fluoride; 18-crown-6 ether / sulfolane / 4 h / 125 - 135 °C / Inert atmosphere 2: zinc; hydrogenchloride; acetic acid / water / 6 h / 90 - 105 °C View Scheme |
- 96606-37-0
2,4,6-trifluorobenzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: Hexafluorobenzene; benzene / 3 h / 80 °C / Inert atmosphere; Schlenk technique; Sealed tube 2: dichloromethane / 4 h / 25 °C / Inert atmosphere; Schlenk technique; Sealed tube 3: 1,4-dioxane / 3 h / 100 °C / Inert atmosphere; Schlenk technique; Sealed tube View Scheme |
- 96606-37-0
2,4,6-trifluorobenzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: dichloromethane / 4 h / 25 °C / Inert atmosphere; Schlenk technique; Sealed tube 2: 1,4-dioxane / 3 h / 100 °C / Inert atmosphere; Schlenk technique; Sealed tube View Scheme |
- 96606-37-0
2,4,6-trifluorobenzonitrile
- 1379786-69-2
C24H25F3N2O2SSi
| Conditions | Yield |
|---|---|
| With μ1-carbonyl-η5-cyclopentadienyl-η2-dimethylfumaratecobalt In toluene at 110℃; for 15h; Inert atmosphere; regioselective reaction; | 100% |
- 1942-45-6
4-Octyne
- 96606-37-0
2,4,6-trifluorobenzonitrile
- 1453500-99-6
(Z)-3-(2,4,6-trifluorophenyl)-2-propylhex-2-enenitrile
| Conditions | Yield |
|---|---|
| With bis(1,5-cyclooctadiene)nickel (0); triphenylborane; bis[2-(diphenylphosphino)phenyl] ether at 100℃; for 8h; Inert atmosphere; chemoselective reaction; | 98% |
- 38325-59-6
4-methylphenylthiotrimethylsilane
- 96606-37-0
2,4,6-trifluorobenzonitrile
| Conditions | Yield |
|---|---|
| With carbon dioxide; tetrabutylammomium bromide; cesium fluoride at 110℃; under 172517 Torr; | 95% |
2,4,6-Trifluorobenzonitrile Specification
The IUPAC name of this chemical is 2,4,6-trifluorobenzonitrile. With the CAS registry number 96606-37-0, it is also named as Benzonitrile, 2,4,6-trifluoro-. The product's categories are Fluorobenzene Series; Aromatic Nitriles; Fluorobenzene; Nitrile; Aromatics Compounds; Aromatics; C6 to C7; Cyanides / Nitriles; Nitrogen Compounds. It is white to light yellow crystal powder which is insoluble in water and stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Index of Refraction: 1.464; (7)Molar Refractivity: 31.65 cm3; (8)Molar Volume: 114.6 cm3; (9)Polarizability: 12.55×10-24 cm3; (10)Surface Tension: 33.1 dyne/cm; (11)Enthalpy of Vaporization: 40.3 kJ/mol; (12)Vapour Pressure: 1.78 mmHg at 25°C; (13)Exact Mass: 157.013934; (14)MonoIsotopic Mass: 157.013934; (15)Topological Polar Surface Area: 23.8; (16)Heavy Atom Count: 11; (17)Complexity: 173.
Preparation of 2,4,6-Trifluorobenzonitrile: It can be obtained by 2,4,6-trifluorobenzamide. This reaction needs reagent P2O5 at temperature of 200-250 °C. The reaction time is 1.25 hours. The yield is 55%.
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Uses of 2,4,6-Trifluorobenzonitrile: It can produce 2-amino-4,6-difluorobenzonitrileand 4-amino-2,6-difluorobenzonitrile. This reaction needs reagent NH3 and solvent ethanol at temperature of 35 °C. The reaction time is 18 hours. The yield is 60%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:N#Cc1c(F)cc(F)cc1F
2. InChI:InChI=1/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
3. InChIKey:HTKFGTCCOJIUIK-UHFFFAOYAE
4. Std. InChI:InChI=1S/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
5. Std. InChIKey:HTKFGTCCOJIUIK-UHFFFAOYSA-N
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