2,4,6-Trichlorophenoxyacetic Acid - ≥98% , CAS No.575-89-3

CAS: 575-89-3 Cat. No.: T162192 Formula: C₈H₅Cl₃O₃ Molecular Weight: 255.48 EC Number: 209-394-0 PubChem CID: 11331

GRADE & PURITY ≥98%

Synonyms

MFCD00053498 | (2,6-Trichlorophenoxy)acetic acid | 2,4,6-T | AK-968/41169437 | Oprea1_110213 | Prochloraz metabolite 3 | Z228583320 | Acetic acid,4,6-trichlorophenoxy)- | EN300-92881 | 2,4,6-TRICHLOROPHENOXYACETICACID | (2,4,6-Trichlorophenoxy)acetic acid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MFCD00053498 | (2,6-Trichlorophenoxy)acetic acid | 2,4,6-T | AK-968/41169437 | Oprea1_110213 | Prochloraz metabolite 3 | Z228583320 | Acetic acid,4,6-trichlorophenoxy)- | EN300-92881 | 2,4,6-TRICHLOROPHENOXYACETICACID | (2,4,6-Trichlorophenoxy)acetic acid

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Pubchem Sid

504752103

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752103

Canonical Smiles

C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl

IUPAC Name

2-(2,4,6-trichlorophenoxy)acetic acid

InChIKey

KZDCLQBOHGBWOI-UHFFFAOYSA-N

INCHI

1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13)

Isomeric SMILES

C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl

RTECS

AJ8405000

PubChem CID

11331

Molecular Weight

255.48

Reaxy-Rn

1117315

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 Chlorobenzenes 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 - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organochloride - Hydrocarbon derivative - Organohalogen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 185 °C
• Molecular Weight: 255.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 253.93 Da
• Monoisotopic Mass: 253.93 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 200.000
• 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