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Cas Database

Name	3-Trifluoromethylbenzylcyanide	EINECS	219-053-8
CAS No.	2338-76-3	Density	1.241 g/cm³
PSA	23.79000	LogP	2.77148
Solubility	N/A	Melting Point	N/A
Formula	C₉H₆F₃N	Boiling Point	238.9 °C at 760 mmHg
Molecular Weight	185.149	Flash Point	48.9 °C
Transport Information	UN 1993 3/PG 3	Appearance	clear yellow-brown liquid
Safety	16-26-27-36/37/39	Risk Codes	10-20/21/22-36/37/38
Molecular Structure		Hazard Symbols	Xn,Xi
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;	Article Data	20

3-Trifluoromethylbenzylcyanide Synthetic route

: 151-50-8
potassium cyanide

: 402-23-3
1-bromomethyl-3-trifluoromethylbenzene

: 2338-76-3
3-trifluoromethylphenylacetonitrile

Conditions

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

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

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

Conditions	Yield
With potassium iodide In methanol

: 91322-61-1
(+/-)-ethyl cyano[3-(trifluoromethyl)phenyl]acetate

: 2338-76-3
3-trifluoromethylphenylacetonitrile

Conditions

Conditions	Yield
With sulfuric acid In water; acetic acid at 80 - 90℃; for 3h; Yield given;

: 143-33-9
sodium cyanide

: 705-29-3
3-Trifluoromethylbenzyl chloride

: 2338-76-3
3-trifluoromethylphenylacetonitrile

: C9H5F3NNa

: 2338-76-3
3-trifluoromethylphenylacetonitrile

Conditions

Conditions	Yield
With methanol In dimethyl sulfoxide at 25℃; Equilibrium constant;

: 143-33-9
sodium cyanide

: 402-23-3
1-bromomethyl-3-trifluoromethylbenzene

: 2338-76-3
3-trifluoromethylphenylacetonitrile

: 401-79-6
1-methyl-3-trifluoromethyl-benzene

: 2338-76-3
3-trifluoromethylphenylacetonitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NBS View Scheme

: 401-78-5
3-bromo-1-trifluoromethylbenzene

: 2338-76-3
3-trifluoromethylphenylacetonitrile

Conditions

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

3-Trifluoromethylbenzylcyanide Chemical Properties

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

3-Trifluoromethylbenzylcyanide 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.

3-Trifluoromethylbenzylcyanide 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,

3-Trifluoromethylbenzylcyanide Consensus Reports

Cyanide and its compounds are on the Community Right-To-Know List. Reported in EPA TSCA Inventory.

3-Trifluoromethylbenzylcyanide Safety Profile

Poison by intraperitoneal route. When heated to decomposition it emits very toxic fumes of F⁻, NO_x, 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

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