Etoxazole - ≥97% , CAS No.153233-91-1

CAS: 153233-91-1 Cat. No.: D635650 Molecular Weight: 359.42 Beilstein Registry Number: 8930214 EC Number: 604-891-2 PubChem CID: 153974

GRADE & PURITY ≥97%

Synonyms

ETOXAZOLE [MI] | TetraSan | YI 5301 | HSDB 7277 | 4-(4-(tert-Butyl)-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydrooxazole | BENZALDEHYDE, M-METHOXY- | YI-5301 | NCGC00163813-03 | Etoxazole [ISO] | HY-W059342 | IXSZQYVWNJNRAL-UHFFFAOYSA-N | CAS-591-35-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Etoxazole is an organofluorine pesticide and an alternative for carbamates, organochlorines and other miticides. It is a commonly used acaricide,for flowers, fruits, vegetables, tea, cotton etc.

Specifications

Synonyms

ETOXAZOLE [MI] | TetraSan | YI 5301 | HSDB 7277 | 4-(4-(tert-Butyl)-2-ethoxyphenyl)-2-(2, 6-difluorophenyl)-4, 5-dihydrooxazole | BENZALDEHYDE, M-METHOXY- | YI-5301 | NCGC00163813-03 | Etoxazole [ISO] | HY-W059342 | IXSZQYVWNJNRAL-UHFFFAOYSA-N | CAS-591-35-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 508817332
• Canonical Smiles: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F
• IUPAC Name: 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
• InChIKey: IXSZQYVWNJNRAL-UHFFFAOYSA-N
• INCHI: 1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3
• Isomeric SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F
• WGK Germany: 3
• RTECS: RP6795100
• Alternate CAS: 153233-91-1
• PubChem CID: 153974
• MeSH Entry Terms: 2-(2,6-Difluorophenyl)-4-(4-(1,1-dimethylethyl)-2-ethoxyphenyl)-4,5-dihydrooxazole;etoxazole
• Molecular Weight: 359.42
• Beilstein: 8930214

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenoxy compounds Phenol ethers Fluorobenzenes Alkyl aryl ethers Aryl fluorides Oxazolines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Phenol ether - Phenoxy compound - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Oxazoline - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Oxacycle - Ether - Organopnictogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: Acaricides

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

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)

Myzus persicae (1112 Activities)

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

Tetranychus urticae (2600 Activities)

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

Plutella xylostella (1838 Activities)

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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

Panonychus ulmi (60 Activities)

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

Bombus terrestris (160 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air and heat sensitive
• Flash Point(°F): 854.6 °F
• Flash Point(°C): 457 °C
• Molecular Weight: 359.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 359.17 Da
• Monoisotopic Mass: 359.17 Da
• Topological Polar Surface Area: 30.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 495.000
• 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

References

1. Xian-Xian Ji, Yu-Long Liu, Xin-Yue Chang, Rui-Long Li, Fei Ye, Liu Yang, Ying Fu.  (2023)  An electrochemical sensor derived from Cu-BTB MOF for the efficient detection of diflubenzuron in food and environmental samples.  FOOD CHEMISTRY,      [PMID:37421661] [10.1016/j.foodchem.2023.136802]