2-[4-(trifluoromethyl)phenoxy]benzoic Acid - ≥95% , CAS No.402714-65-2

CAS: 402714-65-2 Cat. No.: T1351433 PubChem CID: 3692283

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C(=O)O)OC2=CC=C(C=C2)C(F)(F)F
• IUPAC Name: 2-[4-(trifluoromethyl)phenoxy]benzoic acid
• InChIKey: JGAFZZORINPDFU-UHFFFAOYSA-N
• INCHI: 1S/C14H9F3O3/c15-14(16,17)9-5-7-10(8-6-9)20-12-4-2-1-3-11(12)13(18)19/h1-8H,(H,18,19)
• Isómeros SMILES: C1=CC=C(C(=C1)C(=O)O)OC2=CC=C(C=C2)C(F)(F)F
• CAS alternativo: 402714-65-2
• PubChem CID: 3692283

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Trifluoromethylbenzenes Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Ether - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organic oxide - Alkyl halide - Organic oxygen compound - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

Propiedades químicas y físicas

• Peso molecular: 282.210 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 282.05 Da
• Monoisotopic Mass: 282.05 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 335.000
• 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