3，4-Difluoro-5-hydroxybenzoic acid - ≥97% , CAS No.749230-45-3

CAS: 749230-45-3 Cat. No.: D726477 Molecular Weight: 174.1 PubChem CID: 12105144

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(=C1O)F)F)C(=O)O
• IUPAC Name: 3,4-difluoro-5-hydroxybenzoic acid
• InChIKey: MJJFPTDSRAEDCC-UHFFFAOYSA-N
• INCHI: 1S/C7H4F2O3/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2,10H,(H,11,12)
• Isomeric SMILES: C1=C(C=C(C(=C1O)F)F)C(=O)O
• Alternate CAS: 749230-45-3
• PubChem CID: 12105144
• Molecular Weight: 174.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: 3-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids O-fluorophenols M-fluorophenols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fluorobenzenes Aryl fluorides Carboxylic acids Organic oxides Organofluorides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - Halobenzoic acid - 4-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 3-halophenol - 2-halophenol - 3-fluorophenol - 2-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl halide - Aryl fluoride - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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