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| CAS No.: | 455-18-5 |
|---|---|
| Name: | Trifluoro-p-tolunitrile |
| Article Data: | 246 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H4F3N |
| Molecular Weight: | 171.122 |
| Synonyms: | p-Tolunitrile,a,a,a-trifluoro-(7CI,8CI);4-(Trifluoromethyl)benzonitrile;4-Cyano-a,a,a-trifluorotoluene;4-Trifluoromethyl-1-cyanobenzene;p-(Trifluoromethyl)benzonitrile;p-(Trifluoromethyl)cyanobenzene;p-Cyanobenzotrifluoride;a,a,a-Trifluoro-p-tolunitrile; |
| EINECS: | 207-239-1 |
| Density: | 1.29 g/cm3 |
| Melting Point: | 39-41 °C(lit.) |
| Boiling Point: | 183.2 °C at 760 mmHg |
| Flash Point: | 71.7 °C |
| Solubility: | Insoluble in water |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22 |
| Safety: | 36/37-45-36 |
| Transport Information: | UN 1325 4.1/PG 2 |
| PSA: | 23.79000 |
| LogP: | 2.57708 |
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| Conditions | Yield |
|---|---|
| With trifluorormethanesulfonic acid; O-benzenesulfonyl-acetohydroxamic acid ethyl ester In dichloromethane at 23℃; for 24h; Inert atmosphere; | 99% |
| With trifluorormethanesulfonic acid; trimethylsilylazide In acetonitrile at 25℃; for 0.00277778h; Schmidt Reaction; Flow reactor; | 95% |
| With hydroxylamine hydrochloride In methanol; water at 20℃; for 14h; Irradiation; | 94% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-(trifluoromethyl)benzylic alcohol With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tert-butylhypochlorite In dichloromethane at 20℃; for 1h; Inert atmosphere; Stage #2: With ammonia; iodine In dichloromethane; water at 20℃; for 2h; Inert atmosphere; | 99% |
| With 1,4-diaza-bicyclo[2.2.2]octane; TEMPOL; ammonia; copper(l) chloride In water; acetonitrile at 20℃; for 24h; | 83% |
| With potassium phosphate; ammonium formate In acetonitrile at 115℃; for 16h; Sealed tube; Green chemistry; | 74% |
| Conditions | Yield |
|---|---|
| With sodium carbonate; palladium diacetate at 140℃; for 16h; | 98% |
| With sodium carbonate; palladium diacetate at 120℃; for 16h; | 94% |
| With copper(l) iodide; 1,10-Phenanthroline In N,N-dimethyl acetamide at 140℃; for 24h; | 75% |
| With sodium carbonate; potassium iodide; N,N`-dimethylethylenediamine; copper(II) bis(tetrafluoroborate) In N,N-dimethyl acetamide at 140℃; for 16h; | 73% |
| With palladium diacetate; sodium carbonate In N,N-dimethyl acetamide at 120℃; for 2h; | 90 % Chromat. |
- 455-18-5
4-CF3C6H4CN
| Conditions | Yield |
|---|---|
| With iron(III) chloride; 2,4-Xylenol In chloroform at 20℃; for 0.05h; | 96% |
| With iron(III) chloride; 2,6-di-tert-butyl-4-methyl-phenol In toluene at 20℃; for 0.0833333h; Schlenk technique; | 82% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; 1,10-Phenanthroline In dimethyl sulfoxide at 60℃; for 16h; Inert atmosphere; | 95% |
| Conditions | Yield |
|---|---|
| With dmap; copper(l) iodide; 9-azabicyclo[3.3.1]nonane N-oxyl; oxygen; 4,4'-di-tert-butyl-2,2'-bipyridine In acetonitrile at 20℃; under 760.051 Torr; for 15h; Reagent/catalyst; | 92% |
| With pyridine; 4-acetylamino-2,2,6,6-tetramethylpiperidine-1-oxoammonium tetrafluoroborate In dichloromethane at 20℃; for 12h; Inert atmosphere; | 89% |
| With pyridine; Oxone; 4-acetylamino-2,2,6,6-tetramethyl-1-piperidinoxy; Pyridine hydrobromide In dichloromethane at 20℃; for 12h; Green chemistry; | 86% |
| Conditions | Yield |
|---|---|
| With triphenylphosphine; zinc; palladium on activated charcoal In N,N-dimethyl acetamide for 20h; Heating; | 91% |
| With 1,1'-bis-(diphenylphosphino)ferrocene; polymethylhydrosiloxane; palladium diacetate In water at 80℃; for 1.5h; | 61% |
| Conditions | Yield |
|---|---|
| With racemic-2-(di-tert-butylphosphino)-1,1′-binaphthyl; palladium diacetate; zinc In N,N-dimethyl-formamide at 110℃; for 1h; Inert atmosphere; | 91% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-Aminobenzonitrile With tert.-butylnitrite; toluene-4-sulfonic acid In acetonitrile at 20℃; for 0.5h; Sandmeyer Reaction; Inert atmosphere; Stage #2: (trifluoromethyl)trimethylsilane With copper(I) thiocyanate; caesium carbonate In acetonitrile at 20℃; for 0.202833h; Sandmeyer Reaction; Inert atmosphere; | 91% |
| Conditions | Yield |
|---|---|
| With copper In N,N-dimethyl-formamide at 20℃; for 3h; Inert atmosphere; | 90% |
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Chemistry
Molecular Structure of Trifluoro-p-tolunitrile (CAS NO.455-18-5):
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IUPAC Name: 4-(trifluoromethyl)benzonitrile
Empirical Formula: C8H4F3N
Molecular Weight: 171.1193
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 0
Polar Surface Area: 23.79 Å2
Index of Refraction: 1.46
Molar Refractivity: 36.31 cm3
Molar Volume: 132.4 cm3
Surface Tension: 32 dyne/cm
Density: 1.29 g/cm3
Flash Point: 71.7 °C
Enthalpy of Vaporization: 41.94 kJ/mol
Boiling Point: 183.2 °C at 760 mmHg
Vapour Pressure: 0.782 mmHg at 25°C
Melting point: 39-41 °C(lit.)
InChI
InChI=1/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
Smiles
N#Cc1ccc(cc1)C(F)(F)F
EINECS: 207-239-1
Product Categories: Drug Intermediates; Aromatic Nitriles; Nitrile; Fluorine Compounds; Nitriles; Benzotrifluoride Series
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 36/37-45-36
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.)
S36:Wear suitable protective clothing.
RIDADR: UN 1325 4.1/PG 2
WGK Germany: 3
Hazard Note: Lachrymatory
TSCA: T
HazardClass: 6.1
PackingGroup: III
HS Code: 29269095
Specification
Trifluoro-p-tolunitrile , with CAS number of 455-18-5, can be called 4-(Trifluoromethyl)benzonitrile ; 4-Trifluoromethylbenzonitrile ; Benzonitrile, 4- (trifluoromethyl)- ; p-(Trifluoromethyl)benzonitrile ; p-Cyanobenzotrifluoride . It is a white to light yellow crystal powder.