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| CAS No.: | 2338-76-3 |
|---|---|
| Name: | 3-Trifluoromethylbenzylcyanide |
| Article Data: | 20 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H6F3N |
| Molecular Weight: | 185.149 |
| Synonyms: | Acetonitrile,(a,a,a-trifluoro-m-tolyl)- (7CI,8CI);(a,a,a-Trifluoro-m-tolyl)acetonitrile;1-[3-(Trifluoromethyl)phenyl]acetonitrile;3-(Trifluoromethyl)benzyl cyanide;m-Trifluoromethylbenzyl cyanide;m-Trifluoromethylphenylacetonitrile; |
| EINECS: | 219-053-8 |
| Density: | 1.241 g/cm3 |
| Boiling Point: | 238.9 °C at 760 mmHg |
| Flash Point: | 48.9 °C |
| Appearance: | clear yellow-brown liquid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 10-20/21/22-36/37/38 |
| Safety: | 16-26-27-36/37/39 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 23.79000 |
| LogP: | 2.77148 |
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- 151-50-8
potassium cyanide
- 402-23-3
1-bromomethyl-3-trifluoromethylbenzene
- 2338-76-3
3-trifluoromethylphenylacetonitrile
| Conditions | Yield |
|---|---|
| In ethanol; water for 1.5h; Heating / reflux; | 100% |
| In dimethyl sulfoxide |
- 773837-37-9
sodium cyanide
- 705-29-3
3-Trifluoromethylbenzyl chloride
- 2338-76-3
3-trifluoromethylphenylacetonitrile
| Conditions | Yield |
|---|---|
| With N-benzyl-N,N,N-triethylammonium chloride In water at 55 - 65℃; for 10h; Temperature; | 91% |
- 98-15-7
3-chlorotrifluoromethylbenzene
- 105-56-6
ethyl 2-cyanoacetate
- 2338-76-3
3-trifluoromethylphenylacetonitrile
| Conditions | Yield |
|---|---|
| Stage #1: 3-chlorotrifluoromethylbenzene; ethyl 2-cyanoacetate With N-(2-methylnaphthalen-1-yl)-N’-(pyridin-2-ylmethyl)oxalamide; copper(I) bromide; sodium t-butanolate In isopropyl alcohol at 105℃; for 24h; Schlenk technique; Inert atmosphere; Stage #2: With water In isopropyl alcohol at 105℃; for 12h; Schlenk technique; Inert atmosphere; Cooling; | 71% |
- 151-50-8
potassium cyanide
- 705-29-3
3-Trifluoromethylbenzyl chloride
- 2338-76-3
3-trifluoromethylphenylacetonitrile
| Conditions | Yield |
|---|---|
| With potassium iodide In methanol |
- 91322-61-1
(+/-)-ethyl cyano[3-(trifluoromethyl)phenyl]acetate
- 2338-76-3
3-trifluoromethylphenylacetonitrile
| Conditions | Yield |
|---|---|
| With sulfuric acid In water; acetic acid at 80 - 90℃; for 3h; Yield given; |
- 2338-76-3
3-trifluoromethylphenylacetonitrile
| Conditions | Yield |
|---|---|
| With methanol In dimethyl sulfoxide at 25℃; Equilibrium constant; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NBS View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaH, CuI / hexamethylphosphoric acid triamide / 5 h / 150 - 160 °C 2: H2SO4 / H2O; acetic acid / 3 h / 80 - 90 °C View Scheme |
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Chemistry
The Molecular formula of m-TRIFLUOROMETHYLPHENYLACETONITRILE(2338-76-3):C9H6F3N
The Molecular Weight of m-TRIFLUOROMETHYLPHENYLACETONITRILE(2338-76-3): 185.15
The Molecular Structure of m-TRIFLUOROMETHYLPHENYLACETONITRILE(2338-76-3) is
Density:1.241 g/cm3
Boiling point: 238.9 °C at 760 mmHg
Flash point: 48.9 °C
Solubility in water:insoluble
Refractive index (nD): 1.457
Molar Refractivity: 40.69 cm3
Polarizability: 16.13 10-24cm3
Surface Tension: 30.1 dyne/cm
Enthalpy of Vaporization: 47.58 kJ/mol
Vapour Pressure: 0.0413 mmHg at 25°C
Appearance:Colorless oily liquid, fishy odor
IUPAC Name:2-[3-(trifluoromethyl)phenyl]acetonitrile
Synonyms:(alpha,alpha,alpha-trifluoro-m-tolyl)-acetonitril;3-Trifluormethylbenzylcyanide;(alpha,alpha,alpha-Trifluoro-m-tolyl)acetonitrile;3-(trifluoromethyl)-benzeneacetonitril;3-(Trifluoromethyl)benzeneacetonitrile;Acetonitrile, (alpha,alpha,alpha-trifluoro-m-tolyl)-;2-[3-(TRIFLUOROMETHYL)PHENYL]ACETONITRILE;1-(3-(TRIFLUOROMETHYL)PHENYL)ACETONITRILE
Uses
Used as a pesticide, medicine, dye intermediate used for synthesis of herbicides, herbicides, synthetic anti-bacteria, or other coronary vasodilator.Besides,it's used to synthetic pesticides, pharmaceuticals, dyes intermediates.
Toxicity Data With Reference
Organism: mouse
Test Type:LD50
Route:intraperitoneal
Reported Dose (Normalized Dose) :100mg/kg (100mg/kg)
Source: National Technical Information Service. Vol. AD691-490,
Consensus Reports
Safety Profile
Poison by intraperitoneal route. When heated to decomposition it emits very toxic fumes of F−, NOx, and CN−. See also NITRILES.
Hazard Codes Xn,Xi
Xn：Harmful 
Xi：Irritant
Risk Statements 10-20/21/22-36/37/38
R10:Flammable.
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 16-26-27-36/37/39
S16:Keep away from sources of ignition - No smoking .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S27:Take off immediately all contaminated clothing .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
RIDADR：UN 1993 3/PG 3
WGK Germany：3
RTECS：CY1820000
Hazard Note: Irritant
TSCA：T
HazardClass：3
PackingGroup ：III