N-[2-(oxiran-2-ylmethoxy)phenyl]acetamide , CAS No.57682-11-8

CAS: 57682-11-8 Cat. No.: N1043823 Molecular Weight: 221.26 PubChem CID: 2796251

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=CC=C1OCC2CO2
• IUPAC Name: N-[2-(oxiran-2-ylmethoxy)phenyl]acetamide
• InChIKey: SENIMHNFLVMDJV-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO3/c1-8(13)12-10-4-2-3-5-11(10)15-7-9-6-14-9/h2-5,9H,6-7H2,1H3,(H,12,13)
• Isomeric SMILES: CC(=O)NC1=CC=CC=C1OCC2CO2
• PubChem CID: 2796251
• Molecular Weight: 221.26

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 Alkyl aryl ethers Acetamides Secondary carboxylic acid amides Oxacyclic compounds Epoxides Dialkyl ethers Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic 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: 207.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 207.09 Da
• Monoisotopic Mass: 207.09 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1