2-(4-(Trifluoromethoxy)phenoxy)acetic acid - ≥95% , CAS No.72220-50-9

CAS: 72220-50-9 Cat. No.: T194759 Molecular Weight: 236.15 EC Number: 673-129-9 PubChem CID: 697705

GRADE & PURITY ≥95%

Synonyms

Acetic acid, [4-(trifluoromethoxy)phenoxy]- | Maybridge1_006105 | 4-trifluoromethoxyphenoxyacetic acid | A837616 | SY109390 | STK727412 | 2-[4-(trifluoromethoxy)phenoxy]acetic acid;2-(4-(Trifluoromethoxy)phenoxy)acetic acid | (4-trifluoromethoxy-phenoxy)-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Acetic acid, [4-(trifluoromethoxy)phenoxy]- | Maybridge1_006105 | 4-trifluoromethoxyphenoxyacetic acid | A837616 | SY109390 | STK727412 | 2-[4-(trifluoromethoxy)phenoxy]acetic acid;2-(4-(Trifluoromethoxy)phenoxy)acetic acid | (4-trifluoromethoxy-phenoxy)-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488191173
• Canonical Smiles: C1=CC(=CC=C1OCC(=O)O)OC(F)(F)F
• IUPAC Name: 2-[4-(trifluoromethoxy)phenoxy]acetic acid
• InChIKey: QHSBEEUEIRDHCD-UHFFFAOYSA-N
• INCHI: 1S/C9H7F3O4/c10-9(11,12)16-7-3-1-6(2-4-7)15-5-8(13)14/h1-4H,5H2,(H,13,14)
• Isomeric SMILES: C1=CC(=CC=C1OCC(=O)O)OC(F)(F)F
• PubChem CID: 697705
• Molecular Weight: 236.15

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: Phenoxy compounds Phenol ethers Alkyl aryl ethers Trihalomethanes Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Halomethane - 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

• Molecular Weight: 236.140 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 236.03 Da
• Monoisotopic Mass: 236.03 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 233.000
• 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