ácido 5-cloro-4-fluoro-2-hidroxibenzoico - ≥98% , CAS No.189283-52-1

CAS: 189283-52-1 Cat. No.: C730467 Peso molecular: 190.55 Número EC: 895-845-2 PubChem CID: 22116789

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Propiedades del producto

• ALogP: 2.4

Nombres e identificadores

• Sonrisas canónicas: C1=C(C(=CC(=C1Cl)F)O)C(=O)O
• IUPAC Name: 5-chloro-4-fluoro-2-hydroxybenzoic acid
• InChIKey: DDRJDFULMKUQRV-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClFO3/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2,10H,(H,11,12)
• Isómeros SMILES: C1=C(C(=CC(=C1Cl)F)O)C(=O)O
• PubChem CID: 22116789
• Peso molecular: 190.55

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: 3-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids P-chlorophenols Benzoyl derivatives M-fluorophenols 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous acids Carboxylic acids Organic oxides Organochlorides Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Salicylic acid - Benzoic acid - Benzoyl - 4-halophenol - 3-halophenol - 3-fluorophenol - 4-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Fluorobenzene - Halobenzene - Phenol - Aryl halide - Aryl fluoride - Aryl chloride - Vinylogous acid - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - 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: 190.550 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 189.983 Da
• Monoisotopic Mass: 189.983 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 187.000
• 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