5-Bromo-4-chloro-2-hydroxybenzoic acid - ≥98% , CAS No.142167-38-2

CAS: 142167-38-2 Cat. No.: B181465 Peso molecular: 251.5 Número EC: 630-177-5

GRADE & PURITY ≥98%

Synonyms

Benzoic acid, 5-bromo-4-chloro-2-hydroxy- | AC-24332 | F82961 | BCP34366 | BS-21464 | 5-Bromo-4-chloro-2-hydroxybenzoic acid | 5-bromo-4-chloro-2-hydroxy-benzoic Acid | MFCD09475899 | SCHEMBL3337006 | J-517076 | 5-Bromo-4-chloro-2-hydroxybenzoicacid | AKO

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzoic acid, 5-bromo-4-chloro-2-hydroxy- | AC-24332 | F82961 | BCP34366 | BS-21464 | 5-Bromo-4-chloro-2-hydroxybenzoic acid | 5-bromo-4-chloro-2-hydroxy-benzoic Acid | MFCD09475899 | SCHEMBL3337006 | J-517076 | 5-Bromo-4-chloro-2-hydroxybenzoicacid | AKO

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C(=CC(=C1Br)Cl)O)C(=O)O
• IUPAC Name: 5-bromo-4-chloro-2-hydroxybenzoic acid
• InChIKey: XUKLAPBPFXGIOW-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrClO3/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(=C1Br)Cl)O)C(=O)O
• Peso molecular: 251.5
• Reaxy-Rn: 7702791
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7702791&ln=

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-bromophenols Benzoyl derivatives M-chlorophenols 1-hydroxy-2-unsubstituted benzenoids Bromobenzenes Chlorobenzenes Aryl bromides Aryl chlorides Vinylogous acids Carboxylic acids Organic oxides Organobromides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - 3-chlorophenol - 3-halophenol - 4-halophenol - 4-bromophenol - Benzoyl - Chlorobenzene - Halobenzene - Phenol - Bromobenzene - 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Aryl chloride - Aryl bromide - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Organobromide - Organochloride - 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: 251.460 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 249.903 Da
• Monoisotopic Mass: 249.903 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