2-Bromo-5-fluoroterephthalic acid - ≥95% , CAS No.1245807-64-0

CAS: 1245807-64-0 Cat. No.: B729162 Molecular Weight: 263.03 PubChem CID: 18004192

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1F)C(=O)O)Br)C(=O)O
• IUPAC Name: 2-bromo-5-fluoroterephthalic acid
• InChIKey: NOWJAVVCARLMRF-UHFFFAOYSA-N
• INCHI: 1S/C8H4BrFO4/c9-5-1-4(8(13)14)6(10)2-3(5)7(11)12/h1-2H,(H,11,12)(H,13,14)
• Isomeric SMILES: C1=C(C(=CC(=C1F)C(=O)O)Br)C(=O)O
• PubChem CID: 18004192
• Molecular Weight: 263.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 P-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: P-phthalic acid and derivatives
• Alternative Parents: 2-halobenzoic acids 3-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Vinylogous halides Organobromides Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para_phthalic_acid - Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Bromobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl bromide - Aryl halide - Vinylogous halide - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
• 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: 263.020 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 261.928 Da
• Monoisotopic Mass: 261.928 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 258.000
• 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