Ethyl 3-(Trifluoromethyl)phenoxyacetate - ≥95% , CAS No.22897-99-0

CAS: 22897-99-0 Cat. No.: E156454 Molecular Weight: 248.2

GRADE & PURITY ≥95%

Synonyms

ethyl-m-trifluoromethylphenoxy-acetate | HPNO?2-Pyridinol-1-oxide | AB16876 | SCHEMBL9811728 | (3-TRIFLUOROMETHYLPHENOXY)ACETIC ACID ETHYL ESTER | ethyl [3-(trifluoromethyl)phenoxy]acetate | AKOS003330158 | E1004 | ETHYL2-(3-(TRIFLUOROMETHYL)PHENOXY)ACETA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ethyl-m-trifluoromethylphenoxy-acetate | HPNO?2-Pyridinol-1-oxide | AB16876 | SCHEMBL9811728 | (3-TRIFLUOROMETHYLPHENOXY)ACETIC ACID ETHYL ESTER | ethyl [3-(trifluoromethyl)phenoxy]acetate | AKOS003330158 | E1004 | ETHYL2-(3-(TRIFLUOROMETHYL)PHENOXY)ACETA

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488194892
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194892
• Canonical Smiles: CCOC(=O)COC1=CC=CC(=C1)C(F)(F)F
• IUPAC Name: ethyl 2-[3-(trifluoromethyl)phenoxy]acetate
• InChIKey: LEKNNERDFCDITP-UHFFFAOYSA-N
• INCHI: 1S/C11H11F3O3/c1-2-16-10(15)7-17-9-5-3-4-8(6-9)11(12,13)14/h3-6H,2,7H2,1H3
• Isomeric SMILES: CCOC(=O)COC1=CC=CC(=C1)C(F)(F)F
• Molecular Weight: 248.2
• Reaxy-Rn: 1990204
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1990204&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Trifluoromethylbenzenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Chemical and Physical Properties

• Refractive Index: 1.45
• Flash Point(°C): 110 °C
• Boil Point(°C): 123°C/14mmHg(lit.)
• Molecular Weight: 248.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 248.066 Da
• Monoisotopic Mass: 248.066 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 253.000
• 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