GRADE & PURITY ≥98%(GC)

Synonyms

(4-METHYLPHENOXY)ACETICACID | InChI=1/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11 | WWY23322IK | 2H-[1,2,4]triazino[5,6-b]indole-3-thiol | NSC 38176 | acetic acid, (4-methylphenoxy)- | UNII-WWY23322IK | A50584 | 2-amino-1,5-dihydropteridi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(4-METHYLPHENOXY)ACETICACID | InChI=1/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H, 6H2, 1H3, (H, 10, 11 | WWY23322IK | 2H-[1, 2, 4]triazino[5, 6-b]indole-3-thiol | NSC 38176 | acetic acid, (4-methylphenoxy)- | UNII-WWY23322IK | A50584 | 2-amino-1, 5-dihydropteridi

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488184524
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184524
• Canonical Smiles: CC1=CC=C(C=C1)OCC(=O)O
• IUPAC Name: 2-(4-methylphenoxy)acetic acid
• InChIKey: SFTDDFBJWUWKMN-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• Isomeric SMILES: CC1=CC=C(C=C1)OCC(=O)O
• WGK Germany: 3
• Molecular Weight: 166.18
• Reaxy-Rn: 2047591
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047591&ln=

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: Phenoxy compounds Phenol ethers Toluenes Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Toluene - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 140 °C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 148.000
• 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