3-Acetamidophenyl acetate - ≥98% , CAS No.6317-89-1

CAS: 6317-89-1 Cat. No.: A696597 Peso molecular: 193.199 PubChem CID: 231988

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC1=CC(=CC=C1)OC(=O)C
• IUPAC Name: (3-acetamidophenyl) acetate
• InChIKey: ONWKGGFEPJUBHK-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO3/c1-7(12)11-9-4-3-5-10(6-9)14-8(2)13/h3-6H,1-2H3,(H,11,12)
• Isómeros SMILES: CC(=O)NC1=CC(=CC=C1)OC(=O)C
• PubChem CID: 231988
• Peso molecular: 193.199

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Acetanilides N-acetylarylamines Phenoxy compounds Acetamides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - Phenol ester - N-acetylarylamine - Anilide - Phenoxy compound - N-arylamide - Monocyclic benzene moiety - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

Propiedades químicas y físicas

• Peso molecular: 193.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 193.074 Da
• Monoisotopic Mass: 193.074 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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