3-Acetamidophenoxyacetic acid - ≥95% , CAS No.6339-04-4

CAS: 6339-04-4 Cat. No.: A1363920 Formula: C₁₀H₁₁NO₄ Molecular Weight: 209.2

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC(=O)NC1=CC(=CC=C1)OCC(=O)O

IUPAC Name

2-(3-acetamidophenoxy)acetic acid

InChIKey

ANQDHBLMWSDQBV-UHFFFAOYSA-N

INCHI

1S/C10H11NO4/c1-7(12)11-8-3-2-4-9(5-8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)

Molecular Weight

209.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Acetanilides N-acetylarylamines Phenoxy compounds Phenol ethers Alkyl aryl ethers Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Acetanilide - N-acetylarylamine - Anilide - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 209.200 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 242.000
• 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