2-(2,3,4-Trifluorophenyl)acetamide - ≥95% , CAS No.149488-98-2

CAS: 149488-98-2 Cat. No.: T931652 PubChem CID: 55255296

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1CC(=O)N)F)F)F
• IUPAC Name: 2-(2,3,4-trifluorophenyl)acetamide
• InChIKey: IHCFTPQWVRBLGZ-UHFFFAOYSA-N
• INCHI: 1S/C8H6F3NO/c9-5-2-1-4(3-6(12)13)7(10)8(5)11/h1-2H,3H2,(H2,12,13)
• Isomeric SMILES: C1=CC(=C(C(=C1CC(=O)N)F)F)F
• Alternate CAS: 149488-98-2
• PubChem CID: 55255296

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: Fluorobenzenes Aryl fluorides Primary carboxylic acid amides Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
• 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

• Molecular Weight: 189.130 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 189.04 Da
• Monoisotopic Mass: 189.04 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• 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