N-(2-Bromo-4-(trifluoromethoxy)phenyl)acetamide - ≥98% , CAS No.131395-29-4

CAS: 131395-29-4 Cat. No.: N700127 Molecular Weight: 298.06 PubChem CID: 2740616

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=C(C=C1)OC(F)(F)F)Br
• IUPAC Name: N-[2-bromo-4-(trifluoromethoxy)phenyl]acetamide
• InChIKey: ZTFDDTDGNZYFAA-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrF3NO2/c1-5(15)14-8-3-2-6(4-7(8)10)16-9(11,12)13/h2-4H,1H3,(H,14,15)
• Isomeric SMILES: CC(=O)NC1=C(C=C(C=C1)OC(F)(F)F)Br
• PubChem CID: 2740616
• Molecular Weight: 298.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 O-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: O-haloacetanilides
• Alternative Parents: N-acetylarylamines Phenoxy compounds Phenol ethers Bromobenzenes Aryl bromides Acetamides Trihalomethanes Secondary carboxylic acid amides Organopnictogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-haloacetanilide - N-acetylarylamine - Phenoxy compound - Phenol ether - N-arylamide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Acetamide - Carboxamide group - Trihalomethane - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organic oxide - Alkyl fluoride - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Halomethane - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn ortho-substituted with a halogen atom.
• 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

• Melt Point(°C): 125-127
• Molecular Weight: 298.060 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 296.961 Da
• Monoisotopic Mass: 296.961 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 260.000
• 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