ChemicalBook--->CAS DataBase List--->2338-76-3

2338-76-3

2338-76-3 Structure

2338-76-3 Structure
IdentificationMore
[Name]

3-Trifluoromethylbenzylcyanide
[CAS]

2338-76-3
[Synonyms]

1-(3-(TRIFLUOROMETHYL)PHENYL)ACETONITRILE
2-[3-(TRIFLUOROMETHYL)PHENYL]ACETONITRILE
3-(TRIFLUOROMETHYL)BENZYL CYANIDE
3-TRIFLUOROMETHYLBENZYLNITRILE
3-(TRIFLUOROMETHYL)PHENYLACETONITRILE
M-TRIFLUOROMETHYLBENZYL CYANIDE
M-(TRIFLUOROMETHYL)PHENYLACETONITRILE
(alpha,alpha,alpha-trifluoro-m-tolyl)-acetonitril
(alpha,alpha,alpha-Trifluoro-m-tolyl)acetonitrile
3-(trifluoromethyl)-benzeneacetonitril
3-(Trifluoromethyl)benzeneacetonitrile
3-Trifluormethylbenzylcyanide
Acetonitrile, (alpha,alpha,alpha-trifluoro-m-tolyl)-
3-(Trifluoromethyl)ohenylacetonitrile
3-(TRIFLUOROMETHYL)PHENYLACETONITRILE, 9 7%
3-(Trifluoromethyl)phenylacetonitrile 97%
BENZENEACETONITRILE,3-(TRIFLUOROMETHYL)-
META-TRIFLUOROMETHYLPHENYLACETONITRILE
(a,a,a-Trifluoro-m-tolyl)acetonitrile
[EINECS(EC#)]

219-053-8
[Molecular Formula]

C9H6F3N
[MDL Number]

MFCD00001913
[Molecular Weight]

185.15
[MOL File]

2338-76-3.mol
Chemical PropertiesBack Directory
[Appearance]

CLEAR YELLOW-BROWN LIQUID
[Boiling point ]

92-93 °C4 mm Hg(lit.)
[density ]

1.187 g/mL at 25 °C(lit.)
[refractive index ]

n20/D 1.4565(lit.)
[Fp ]

120 °F
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

clear liquid
[color ]

Colorless to Almost colorless
[Specific Gravity]

1.187
[BRN ]

909640
[Exposure limits]

NIOSH: IDLH 25 mg/m3
[InChI]

InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
[InChIKey]

JOIYKSLWXLFGGR-UHFFFAOYSA-N
[SMILES]

C1(CC#N)=CC=CC(C(F)(F)F)=C1
[CAS DataBase Reference]

2338-76-3(CAS DataBase Reference)
[NIST Chemistry Reference]

Benzeneacetonitrile, 3-(trifluoromethyl)-(2338-76-3)
[EPA Substance Registry System]

2338-76-3(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xn,Xi
[Risk Statements ]

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 ]

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
[HS Code ]

29269090
[Storage Class]

3 - Flammable liquids
[Hazard Classifications]

Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Eye Irrit. 2
Flam. Liq. 3
Skin Irrit. 2
STOT SE 3
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

2-[3-(Trifluoromethyl)phenyl]acetonitrile(2338-76-3).msds
Hazard InformationBack Directory
[Chemical Properties]

CLEAR YELLOW-BROWN LIQUID
[Uses]

3-(Trifluoromethyl)phenylacetonitrile may be used in chemical synthesis studies.
[Synthesis]

sodium:cyanide

773837-37-9

3-Chloromethyl-benzotrifluoride

705-29-3

3-Trifluoromethylbenzylcyanide

2338-76-3

The general procedure for the synthesis of m-trifluoromethylphenylacetonitrile from the compound (CAS: 773837-37-9) and 3-trifluoromethylbenzyl chloride was as follows: An aqueous solution of sodium cyanide was prepared by adding 61.7 g of sodium cyanide and 112 g of water to a 250 mL beaker and stirring for 2 h until completely dissolved. Add 235 g of 2,3-trifluoromethylbenzyl chloride and 2.5 g of triethylbenzylammonium chloride to a 500 mL three-necked flask, and heat to 60°C. The temperature is controlled at 55~65°C. The aqueous sodium cyanide solution prepared above was slowly added dropwise under the temperature control of 55~65°C. After the dropwise addition was completed, the reaction temperature was maintained at 60°C for 8 hours. Samples were taken for HPLC analysis during the reaction to ensure that the mass fraction of 3-trifluoromethylbenzyl chloride was less than 0.5%. After completion of the reaction, it was cooled to room temperature and left to stratify. The aqueous layer was washed twice with 50 g of water, all aqueous layers were combined and treated with 5% sodium hypochlorite solution. The oil layer was distilled under reduced pressure and the 94-97 °C fraction was collected at -0.095 MPa to give 204 g of m-trifluoromethylbenzylacetonitrile with a product purity ≥94.0% and a yield of 91%.

[References]

[1] Patent: CN106349006, 2017, A. Location in patent: Paragraph 0007; 0024; 0037
Spectrum DetailBack Directory
[Spectrum Detail]

3-Trifluoromethylbenzylcyanide(2338-76-3)MS
3-Trifluoromethylbenzylcyanide(2338-76-3)1HNMR
3-Trifluoromethylbenzylcyanide(2338-76-3)IR1
3-Trifluoromethylbenzylcyanide(2338-76-3)Raman
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

3-(Trifluoromethyl)phenylacetonitrile, 97%(2338-76-3)
[Sigma Aldrich]

2338-76-3(sigmaaldrich)
[TCI AMERICA]

3-(Trifluoromethyl)phenylacetonitrile,>98.0%(GC)(2338-76-3)
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