Fluazifop-P-butyl solution - analytical standard, 0.10mg/ml in methanol , CAS No.79241-46-6

CAS: 79241-46-6 Cat. No.: F109902 Molecular Weight: 383.36 EC Number: 616-669-2

GRADE & PURITY Analytical standard, 0.10mg/ml in methanol

Synonyms

EN300-7482582 | Fluazifop-P-butyl 100 microg/mL in Acetonitrile | NCGC00163739-02 | PP005 2E Herbicide | Q-101459 | EPA Pesticide Chemical Code 122809 | Fluazifop-P-butyl, PESTANAL(R), analytical standard | DTXSID0034855 | Propanoic acid, 2-[4-[[5-(triflu

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-7482582 | Fluazifop-P-butyl 100 microg/mL in Acetonitrile | NCGC00163739-02 | PP005 2E Herbicide | Q-101459 | EPA Pesticide Chemical Code 122809 | Fluazifop-P-butyl, PESTANAL(R), analytical standard | DTXSID0034855 | Propanoic acid, 2-[4-[[5-(triflu

Specifications & Purity

analytical standard, 0.10mg/ml in methanol

Storage

Protected from light, Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
• IUPAC Name: butyl (2R)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
• InChIKey: VAIZTNZGPYBOGF-CYBMUJFWSA-N
• INCHI: 1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1
• Isomeric SMILES: CCCCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
• WGK Germany: 3
• RTECS: UA2950000
• UN Number: 1993
• Molecular Weight: 383.36
• Reaxy-Rn: 1510062
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1510062&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: 2-phenoxypropionic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenoxypropionic acid esters
• Alternative Parents: Phenoxyacetic acid derivatives Diarylethers Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organofluorides Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenoxypropionic acid ester - Diaryl ether - Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester.
• 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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Flash Point(°F): >50 °C
• Flash Point(°C): >50°C
• Boil Point(°C): 164°C
• Melt Point(°C): 5°C
• Molecular Weight: 383.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 383.134 Da
• Monoisotopic Mass: 383.134 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 453.000
• 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

1. Xinyun Xu, Jiahao Wang, Ting Yu, Haohan Nian, Hui Zhang, Guangli Wang, Feng Li.  (2019)  Characterization of a novel aryloxyphenoxypropionate herbicide-hydrolyzing carboxylesterase with R-enantiomer preference from Brevundimonas sp. QPT-2.  PROCESS BIOCHEMISTRY,      [PMID:] [10.1016/j.procbio.2019.03.013]

2. Xiaoxiao Li, Yun Zhao, Shumao Ding, Huihui You, Weiyong Feng, Xu Yang, Junlin Yuan.  (2017)  Development of two enzyme-linked immunosorbent assay formats for thifluzamide residues’ analysis based on distinct polyclonal antibodies.  FOOD AND AGRICULTURAL IMMUNOLOGY,      [PMID:] [10.1080/09540105.2017.1371115]