N-[4-(Difluoromethoxy)phenyl]acetamide - ≥98% , CAS No.22236-11-9

CAS: 22236-11-9 Cat. No.: N728604 Molecular Weight: 201.17 PubChem CID: 15906032

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)OC(F)F
• IUPAC Name: N-[4-(difluoromethoxy)phenyl]acetamide
• InChIKey: YZAFOMJODXAJQD-UHFFFAOYSA-N
• INCHI: 1S/C9H9F2NO2/c1-6(13)12-7-2-4-8(5-3-7)14-9(10)11/h2-5,9H,1H3,(H,12,13)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)OC(F)F
• PubChem CID: 15906032
• Molecular Weight: 201.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Phenoxy compounds Phenol ethers Acetamides Secondary carboxylic acid amides Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Phenoxy compound - Phenol ether - N-arylamide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to 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

• Molecular Weight: 201.170 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 201.06 Da
• Monoisotopic Mass: 201.06 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 191.000
• 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