N-(4-bromo-5-methoxy-2-methylphenyl)acetamide - ≥98% , CAS No.871878-59-0

CAS: 871878-59-0 Cat. No.: N998720 Molecular Weight: 258.11 PubChem CID: 44512476

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1NC(=O)C)OC)Br
• IUPAC Name: N-(4-bromo-5-methoxy-2-methylphenyl)acetamide
• InChIKey: IFEYCXFJRLYXIG-UHFFFAOYSA-N
• INCHI: 1S/C10H12BrNO2/c1-6-4-8(11)10(14-3)5-9(6)12-7(2)13/h4-5H,1-3H3,(H,12,13)
• Isomeric SMILES: CC1=CC(=C(C=C1NC(=O)C)OC)Br
• PubChem CID: 44512476
• Molecular Weight: 258.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: P-haloacetanilides
• Alternative Parents: N-acetylarylamines Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Toluenes Bromobenzenes Alkyl aryl ethers Aryl bromides Acetamides Secondary carboxylic acid amides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-haloacetanilide - N-acetylarylamine - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - N-arylamide - Phenol ether - Alkyl aryl ether - Toluene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn para-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

• Molecular Weight: 258.110 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 257.005 Da
• Monoisotopic Mass: 257.005 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 210.000
• 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