Quinoxyfen - analytical standard , CAS No.124495-18-7

CAS: 124495-18-7 Cat. No.: Q114963 Molecular Weight: 308.13 EC Number: 602-997-3 PubChem CID: 3391107

GRADE & PURITY Analytical standard

Synonyms

5,7-dichloro-4-(4-fluorophenoxy)quinoline | NCGC00163706-02 | NCGC00254747-01 | QUINTEC | DTXCID0014881 | C18892 | DTXSID2034881 | Quinoxyfen 10 microg/mL in Acetonitrile | Q961155 | 5,7-dichloro-4-quinolyl 4-fluorophenyl ether | Legend | SCHEMBL22257 | E

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5, 7-dichloro-4-(4-fluorophenoxy)quinoline | NCGC00163706-02 | NCGC00254747-01 | QUINTEC | DTXCID0014881 | C18892 | DTXSID2034881 | Quinoxyfen 10 microg/mL in Acetonitrile | Q961155 | 5, 7-dichloro-4-quinolyl 4-fluorophenyl ether | Legend | SCHEMBL22257 | E

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F
• IUPAC Name: 5,7-dichloro-4-(4-fluorophenoxy)quinoline
• InChIKey: WRPIRSINYZBGPK-UHFFFAOYSA-N
• INCHI: 1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H
• Isomeric SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F
• WGK Germany: 3
• PubChem CID: 3391107
• UN Number: 3077
• Molecular Weight: 308.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Chloroquinolines Phenoxy compounds Phenol ethers Fluorobenzenes Pyridines and derivatives Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Haloquinoline - Chloroquinoline - Quinoline - Phenoxy compound - Phenol ether - Fluorobenzene - Halobenzene - Benzenoid - Pyridine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• External Descriptors: Pesticides

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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

Cucurbita maxima x Cucurbita moschata (14 Activities)

Explore this target

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

Erysiphe necator (54 Activities)

Explore this target

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

Podosphaera xanthii (125 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: Insoluble in water; Very soluble in dichloromethane; Soluble in Toluene,Acetone; Slightly soluble in Methanol
• Flash Point(°F): >100 °C
• Flash Point(°C): >100°C
• Melt Point(°C): 108 °C
• Molecular Weight: 308.100 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 306.997 Da
• Monoisotopic Mass: 306.997 Da
• Topological Polar Surface Area: 22.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 325.000
• 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

References

1. Ruiyu Liang, Yi Peng, Yuling Hu, Gongke Li.  (2019)  A hybrid triazine-imine core-shell magnetic covalent organic polymer for analysis of pesticides in fruit samples by ultra high performance liquid chromatography with tandem mass spectrometry.  JOURNAL OF SEPARATION SCIENCE,  42  (7): (1432-1439).  [PMID:30680889] [10.1002/jssc.201801299]