(±)-Diclofop - analytical standard , CAS No.40843-25-2

CAS: 40843-25-2 Cat. No.: D349656 Molecular Weight: 327.16 EC Number: 609-871-7

GRADE & PURITY Analytical standard

Synonyms

2-[4-(2,4-Dichlorophenoxy)phenoxy]propanoic acid | 2-(4-(2',4'-DICHLOROPHENOXY)PHENOXY)PROPIONIC ACID | 2-(4-(2,4-dichlorophenoxy)phenoxy)propionic acid | HOE-021079 | NCGC00164481-01 | Diclofop | UNII-3LN56779KT | Diclofop [ANSI:BSI:ISO] | (+/-)-Diclofop

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-[4-(2, 4-Dichlorophenoxy)phenoxy]propanoic acid | 2-(4-(2', 4'-DICHLOROPHENOXY)PHENOXY)PROPIONIC ACID | 2-(4-(2, 4-dichlorophenoxy)phenoxy)propionic acid | HOE-021079 | NCGC00164481-01 | Diclofop | UNII-3LN56779KT | Diclofop [ANSI:BSI:ISO] | (+/-)-Diclofop

Specifications & Purity

analytical standard

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid
• InChIKey: OOLBCHYXZDXLDS-UHFFFAOYSA-N
• INCHI: 1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)
• Isomeric SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl
• Molecular Weight: 327.16
• Reaxy-Rn: 2338390
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2338390&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass 2-phenoxypropionic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: 2-phenoxypropionic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryloxyphenoxypropionic acids
• Alternative Parents: Diphenylethers Phenoxyacetic acid derivatives Diarylethers Phenoxy compounds Phenol ethers Dichlorobenzenes Alkyl aryl ethers Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryloxyphenoxypropionic acid - Diphenylether - Phenoxyacetate - Diaryl ether - Phenoxy compound - Phenol ether - 1,3-dichlorobenzene - 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 - Organochloride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group.
• External Descriptors: Phenoxy herbicides

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

Associated Targets(non-human)

Avena fatua (609 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO (Slightly), Methanol (Slightly)
• Melt Point(°C): 99-107°C
• Molecular Weight: 327.200 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 326.011 Da
• Monoisotopic Mass: 326.011 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 345.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1