5-Bromo-2-hydroxy-3-(trifluoromethyl)benzoic acid - ≥95% , CAS No.251300-31-9

CAS: 251300-31-9 Cat. No.: B1296044 Molecular Weight: 285.02 PubChem CID: 15445689

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1C(=O)O)O)C(F)(F)F)Br
• IUPAC Name: 5-bromo-2-hydroxy-3-(trifluoromethyl)benzoic acid
• InChIKey: RXZMPNQNKZGQAY-UHFFFAOYSA-N
• INCHI: 1S/C8H4BrF3O3/c9-3-1-4(7(14)15)6(13)5(2-3)8(10,11)12/h1-2,13H,(H,14,15)
• Isomeric SMILES: C1=C(C=C(C(=C1C(=O)O)O)C(F)(F)F)Br
• PubChem CID: 15445689
• Molecular Weight: 285.02

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: Trifluoromethylbenzenes 3-halobenzoic acids Halobenzoic acids Benzoic acids P-bromophenols Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous acids Carboxylic acids Hydrocarbon derivatives Organic oxides Organobromides Organofluorides Alkyl fluorides Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Salicylic acid - Benzoic acid - Benzoyl - 4-halophenol - 4-bromophenol - Bromobenzene - Halobenzene - Phenol - Aryl halide - Aryl bromide - Vinylogous acid - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organooxygen 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: 285.010 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 283.93 Da
• Monoisotopic Mass: 283.93 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 256.000
• 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