Cyhalofop-butyl - analytical standard , CAS No.122008-85-9

CAS: 122008-85-9 Cat. No.: C114770 Molecular Weight: 357.37 EC Number: 601-817-0

GRADE & PURITY Analytical standard

Synonyms

(2R)-2-(4-(4-Cyano-2-fluorophenoxy)phenoxy)propanoic acid butyl ester | (R)-Butyl 2-(4-(4-cyano-2-fluorophenoxy)phenoxy)propanoate | CAS-122008-85-9 | HY-B0861 | NCGC00017168-02 | N-Ethyl-N-methyl-4,4-di(2-thienyl)-3-buten-2-amine | CCRIS 9267 | Cyhalofop

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2R)-2-(4-(4-Cyano-2-fluorophenoxy)phenoxy)propanoic acid butyl ester | (R)-Butyl 2-(4-(4-cyano-2-fluorophenoxy)phenoxy)propanoate | CAS-122008-85-9 | HY-B0861 | NCGC00017168-02 | N-Ethyl-N-methyl-4, 4-di(2-thienyl)-3-buten-2-amine | CCRIS 9267 | Cyhalofop

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)F
• IUPAC Name: butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate
• InChIKey: TYIYMOAHACZAMQ-CQSZACIVSA-N
• INCHI: 1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1
• Isomeric SMILES: CCCCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)F
• Molecular Weight: 357.37
• Reaxy-Rn: 13647697
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13647697&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: 2-phenoxypropionic acid esters Phenoxyacetic acid derivatives Diarylethers Phenoxy compounds Phenol ethers Benzonitriles Alkyl aryl ethers Fluorobenzenes Aryl fluorides Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenoxypropionic acid ester - Diphenylether - Phenoxyacetate - Diaryl ether - Phenoxy compound - Benzonitrile - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organofluoride - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 251.6°F
• Flash Point(°C): 122°C
• Melt Point(°C): 49 °C
• Molecular Weight: 357.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 357.138 Da
• Monoisotopic Mass: 357.138 Da
• Topological Polar Surface Area: 68.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 483.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

References

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