4-Bromo-2-fluoro-6-hydroxybenzoic acid - ≥95% , CAS No.1805589-29-0

CAS: 1805589-29-0 Cat. No.: B1017980 Peso molecular: 235.01 Número EC: 985-045-2 PubChem CID: 92133871

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1O)C(=O)O)F)Br
• IUPAC Name: 4-bromo-2-fluoro-6-hydroxybenzoic acid
• InChIKey: UVBFBKRMQUEMBG-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrFO3/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,10H,(H,11,12)
• Isómeros SMILES: C1=C(C=C(C(=C1O)C(=O)O)F)Br
• PubChem CID: 92133871
• Peso molecular: 235.01

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: 2-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds M-fluorophenols M-bromophenols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fluorobenzenes Bromobenzenes Aryl bromides Aryl fluorides Vinylogous acids Vinylogous halides Organobromides Organofluorides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - 3-halophenol - 3-bromophenol - 3-fluorophenol - Benzoyl - 1-carboxy-2-haloaromatic compound - Fluorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Bromobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous acid - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Organobromide - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen 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: 235.010 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 233.933 Da
• Monoisotopic Mass: 233.933 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