3-Bromo-5-fluoro-2-hydroxybenzoic acid - ≥97% , CAS No.4180-42-1

CAS: 4180-42-1 Cat. No.: B1008772 Molecular Weight: 235.01 EC Number: 842-063-4 PubChem CID: 29078126

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1C(=O)O)O)Br)F
• IUPAC Name: 3-bromo-5-fluoro-2-hydroxybenzoic acid
• InChIKey: MJNQXLZBKUYDRP-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrFO3/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2,10H,(H,11,12)
• Isomeric SMILES: C1=C(C=C(C(=C1C(=O)O)O)Br)F
• PubChem CID: 29078126
• Molecular Weight: 235.01

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class 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
• Class: 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 Halobenzoic acids Benzoic acids P-fluorophenols Benzoyl derivatives O-bromophenols Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Vinylogous acids Carboxylic acids Hydrocarbon derivatives Organooxygen compounds Organic oxides Organobromides Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Salicylic acid - Benzoic acid - 4-halophenol - 2-halophenol - 2-bromophenol - Benzoyl - 4-fluorophenol - Halobenzene - Fluorobenzene - Bromobenzene - Phenol - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Organobromide - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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