2,4-Difluoro-5-hydroxybenzoic acid - ≥98% , CAS No.91659-22-2

CAS: 91659-22-2 Cat. No.: D1237400 Formula: C₇H₄F₂O₃ Peso molecolare: 174.1

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: C1=C(C(=CC(=C1O)F)F)C(=O)O
• IUPAC Name: 2,4-difluoro-5-hydroxybenzoic acid
• InChIKey: IWLGKUJNINMMEC-UHFFFAOYSA-N
• INCHI: 1S/C7H4F2O3/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2,10H,(H,11,12)
• Peso molecolare: 174.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: 2-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds P-fluorophenols O-fluorophenols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Fluorobenzenes Aryl fluorides Vinylogous halides Organic oxides Organofluorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - Halobenzoic acid - 4-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 4-halophenol - 2-halophenol - 1-carboxy-2-haloaromatic compound - 2-fluorophenol - 4-fluorophenol - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl halide - Aryl fluoride - Vinylogous halide - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 174.100 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 174.013 Da
• Monoisotopic Mass: 174.013 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 185.000
• 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