2-(Trifluoromethoxy)phenylacetonitrile - ≥98% , CAS No.137218-25-8

CAS: 137218-25-8 Cat. No.: T162196 Molecular Weight: 201.15 EC Number: 642-508-0 PubChem CID: 2777321

GRADE & PURITY ≥98%

Synonyms

AC-26153 | 1(2-(trifluoromethoxy)phenyl)acetonitrile | 2-trifluoromethoxybenzyl cyanide | 2-(Trifluoromethoxy)phenylacetonitrile, 97% | CK2054 | 2-[2-(trifluoromethoxy)phenyl]acetonitrile | Benzeneacetonitrile, 2-(trifluoromethoxy)- | DTXSID20380472 | AC-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-26153 | 1(2-(trifluoromethoxy)phenyl)acetonitrile | 2-trifluoromethoxybenzyl cyanide | 2-(Trifluoromethoxy)phenylacetonitrile, 97% | CK2054 | 2-[2-(trifluoromethoxy)phenyl]acetonitrile | Benzeneacetonitrile, 2-(trifluoromethoxy)- | DTXSID20380472 | AC-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504761970
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761970
• Canonical Smiles: C1=CC=C(C(=C1)CC#N)OC(F)(F)F
• IUPAC Name: 2-[2-(trifluoromethoxy)phenyl]acetonitrile
• InChIKey: OIKWCWVMUBCXJM-UHFFFAOYSA-N
• INCHI: 1S/C9H6F3NO/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
• Isomeric SMILES: C1=CC=C(C(=C1)CC#N)OC(F)(F)F
• WGK Germany: 3
• PubChem CID: 2777321
• Molecular Weight: 201.15
• Reaxy-Rn: 11054524

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Phenoxy compounds Phenol ethers Trihalomethanes Nitriles Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Phenoxy compound - Phenol ether - Trihalomethane - Carbonitrile - Nitrile - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Halomethane - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Molecular Weight: 201.140 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 201.04 Da
• Monoisotopic Mass: 201.04 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1