2-Hydroxy-3-(Trifluoromethoxy)Benzoic Acid - ≥97% , CAS No.773873-50-0

CAS: 773873-50-0 Cat. No.: H726528 Peso molecular: 222.12 PubChem CID: 12179655

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C(=C1)OC(F)(F)F)O)C(=O)O
• IUPAC Name: 2-hydroxy-3-(trifluoromethoxy)benzoic acid
• InChIKey: SDFAGXLFYRIEBD-UHFFFAOYSA-N
• INCHI: 1S/C8H5F3O4/c9-8(10,11)15-5-3-1-2-4(6(5)12)7(13)14/h1-3,12H,(H,13,14)
• Isómeros SMILES: C1=CC(=C(C(=C1)OC(F)(F)F)O)C(=O)O
• PubChem CID: 12179655
• Peso molecular: 222.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylic acids
• Alternative Parents: Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Trihalomethanes Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Vinylogous acid - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxide - Organic oxygen compound - Halomethane - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
• 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: 222.120 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 222.014 Da
• Monoisotopic Mass: 222.014 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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