N-(4-iodo-3-methoxyphenyl)acetamide - ≥95% , CAS No.1311316-43-4

CAS: 1311316-43-4 Cat. No.: N966169 Molecular Weight: 291.08 EC Number: 958-498-9 PubChem CID: 52908304

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1)I)OC
• IUPAC Name: N-(4-iodo-3-methoxyphenyl)acetamide
• InChIKey: YFVRLMPECJRYMS-UHFFFAOYSA-N
• INCHI: 1S/C9H10INO2/c1-6(12)11-7-3-4-8(10)9(5-7)13-2/h3-5H,1-2H3,(H,11,12)
• PubChem CID: 52908304
• Molecular Weight: 291.08

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 Phenoxy compounds Methoxybenzenes Anisoles Iodobenzenes Alkyl aryl ethers Acetamides Vinyl iodides Iodoalkenes Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-haloacetanilide - N-acetylarylamine - Phenoxy compound - Methoxybenzene - N-arylamide - Phenol ether - Anisole - Iodobenzene - Halobenzene - Alkyl aryl ether - Acetamide - Carboxamide group - Iodoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen 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: 291.090 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 290.976 Da
• Monoisotopic Mass: 290.976 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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