[3-(Trifluoromethyl)phenyl]acetonitrile
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![[3-(Trifluoromethyl)phenyl]acetonitrile structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/a3d755578a204468a1da49f169e70bce.png "[3-(Trifluoromethyl)phenyl]acetonitrile")
[3-(Trifluoromethyl)phenyl]acetonitrile
structure -
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CAS No:
2338-76-3
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Formula:
C9H6F3N
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Chemical Name:
[3-(Trifluoromethyl)phenyl]acetonitrile
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Synonyms:
Benzeneacetonitrile,3-(trifluoromethyl)-;Acetonitrile,(α,α,α-trifluoro-m-tolyl)-;3-(Trifluoromethyl)benzeneacetonitrile;(α,α,α-Trifluoro-m-tolyl)acetonitrile;m-Trifluoromethylphenylacetonitrile;3-(Trifluoromethyl)benzyl cyanide;[3-(Trifluoromethyl)phenyl]acetonitrile;m-Trifluoromethylbenzyl cyanide;1-[3-(Trifluoromethyl)phenyl]acetonitrile;2-[3-(Trifluoromethyl)phenyl]acetonitrile
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CAS No:
[3-(Trifluoromethyl)phenyl]acetonitrile Basic Attributes
185.15
185.15
909640
219-053-8
Z3BI56GK28
DTXSID9044617
2926909090
Characteristics
23.8
2.8
pale-yellow liquid
1.2±0.1 g/cm3
92-93 °C @ Press: 4 Torr
120 °F
1.458
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Flammables-area.
0.0413mmHg at 25°C
Safety Information
Ⅲ
3
UN 1993 3/PG 3
3
10-20/21/22-36/37/38
16-26-27-36/37/39
CY1820000
Xn,Xi
Irritant
Stable under normal temperatures and pressures.
P261-P280-P305 + P351 + P338
H226-H302 + H312 + H332-H315-H319-H335
|Warning|H226 (91.49%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 47 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
[3-(Trifluoromethyl)phenyl]acetonitrile Use and Manufacturing
Take 250ml beaker added sodium cyanide 61.7g, Water 112g stirred for 2 hours to dissolve spare.Another 500ml flask was added to prepare 3-trifluoromethyl benzyl chloride 235g, Triethyl benzyl ammonium chloride 2.5g, Warmed to 60 ° C, Dropping the prepared sodium cyanide aqueous solution, Control the temperature at 55 ~ 65 , After completion of the dropwise addition at 60 ° C for 8 hours, Sampling analysis controls 3-trifluoromethyl benzyl chloride mass fraction <0.5percent.Cool to room temperature stratification, The reservoir was washed twice with 50 g of water, All aqueous layers were combined with 5percent sodium hypochlorite treatment, The oil layer was distilled under reduced pressure, the fraction 94-97 ° C was collected at -0.095 MPa, Trifluoromethyl benzene acetonitrile 204g, content ≥ 94.0percent, yield 91percent.To a solution of 1-Bromomethyl-3-trifluoromethyl-benzene (163 g, 0.68 mol, 1.0 eqiv.) in ethanol (1000 mL) was added potassium cyanide (54 g, 0.83 mol, 1.2 eqiv.) in water (500 mL). The mixture was heated at reflux for 1.5 h and concentrated in vacuo. The residue was extracted with ethyl acetate (3.x.400 mL). The combined organic solution was washed with water (3.x.500 mL). The solution was dried with anhydrous sodium sulfate and concentrated in vacuo to afford the title compound as yellow oil (130 g, 100percent).
Used as intermediates of pesticides, medicines and dyes, used in the synthesis of herbicides, herbicides, synthesis of antibacterial or coronary vasodilators, etc.; synthesis of pesticides, medicines, and dye intermediates. Synthesize fluorine pesticides and pharmaceutical intermediates.
Benzeneacetonitrile, 3-(trifluoromethyl)-: ACTIVE
Computed Properties
Molecular Weight:185.15
XLogP3:2.8
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:185.04523368
Monoisotopic Mass:185.04523368
Topological Polar Surface Area:23.8
Heavy Atom Count:13
Complexity:213
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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[3-(Trifluoromethyl)phenyl]acetonitrile
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