3-Trifluoromethylbenzylcyanide CAS 2338-76-3
3-Trifluoromethylbenzylcyanide Basic information
| Product Name: | 3-Trifluoromethylbenzylcyanide |
| Synonyms: | M-(TRIFLUOROMETHYL)PHENYLACETONITRILE;M-TRIFLUOROMETHYLBENZYL CYANIDE;3-(Trifluoromethyl)ohenylacetonitrile;3-(TRIFLUOROMETHYL)PHENYLACETONITRILE, 9 7%;3-(Trifluoromethyl)phenylacetonitrile 97%;BENZENEACETONITRILE,3-(TRIFLUOROMETHYL)-;META-TRIFLUOROMETHYLPHENYLACETONITRILE;(a,a,a-Trifluoro-m-tolyl)acetonitrile |
| CAS: | 2338-76-3 |
| MF: | C9H6F3N |
| MW: | 185.15 |
| EINECS: | 219-053-8 |
| Product Categories: | Building Blocks;C8 to C9;Fluorobenzene;Chemical Synthesis;Nitrogen Compounds;Organic Building Blocks;Aromatic Nitriles;Nitrile;C8 to C9;Cyanides/Nitriles;Nitrogen Compounds |
| Mol File: | 2338-76-3.mol |
3-Trifluoromethylbenzylcyanide Chemical Properties
| Boiling point | 92-93 °C4 mm Hg(lit.) |
| density | 1.187 g/mL at 25 °C(lit.) |
| refractive index | n |
| Fp | 120 °F |
| storage temp. | Sealed in dry,Room Temperature |
| form | clear liquid |
| Specific Gravity | 1.187 |
| color | Colorless to Almost colorless |
| 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 | Benzeneacetonitrile, 3-(trifluoromethyl)- (2338-76-3) |
Safety Information
| Hazard Codes | Xn,Xi |
| Risk Statements | 10-20/21/22-36/37/38 |
| Safety Statements | 16-26-27-36/37/39 |
| RIDADR | UN 1993 3/PG 3 |
| WGK Germany | 3 |
| RTECS | CY1820000 |
| Hazard Note | Irritant |
| TSCA | TSCA listed |
| 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 |
| Chemical Properties | CLEAR YELLOW-BROWN LIQUID |
| Uses | 3-(Trifluoromethyl)phenylacetonitrile may be used in chemical synthesis studies. |
| Synthesis | 773837-37-9 705-29-3 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 |
3-Trifluoromethylbenzylcyanide Preparation Products And Raw materials
| Raw materials | POTASSIUM CYANIDE-->sodium:cyanide-->3-Chloromethyl-benzotrifluoride-->3-(Trifluoromethyl)benzyl bromide-->Benzyltriethylammonium chloride |
| Preparation Products | METHYL 3-(TRIFLUOROMETHYL)PHENYLACETATE-->AMINO-(3-TRIFLUOROMETHYL-PHENYL)-ACETIC ACID-->3-(TRIFLUOROMETHYL)PHENETHYLAMINE-->2-[3-(Trifluoromethyl)phenyl]ethanethioamide, 3-(2-Amino-2-thioxoethyl)benzotrifluoride |
