(2，4-Dichloro-6-methylphenoxy)acetic acid - ≥95% , CAS No.13333-87-4

CAS: 13333-87-4 Cat. No.: A695343 PubChem CID: 99163

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1OCC(=O)O)Cl)Cl
• IUPAC Name: 2-(2,4-dichloro-6-methylphenoxy)acetic acid
• InChIKey: SEGKFMXJNIEDQN-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl2O3/c1-5-2-6(10)3-7(11)9(5)14-4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
• Isomeric SMILES: CC1=CC(=CC(=C1OCC(=O)O)Cl)Cl
• Alternate CAS: 13333-87-4
• PubChem CID: 99163
• NSC Number: 190553

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: Chlorophenoxyacetates
• Alternative Parents: Phenoxy compounds Phenol ethers Dichlorobenzenes Toluenes Alkyl aryl ethers Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorophenoxyacetate - Phenoxy compound - Phenol ether - 1,3-dichlorobenzene - Alkyl aryl ether - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organochloride - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorophenoxyacetates. These are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring.
• 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: 235.060 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.985 Da
• Monoisotopic Mass: 233.985 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 210.000
• 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