2-Fluoro-3-hydroxybenzoic Acid - ≥96% , CAS No.91658-92-3

CAS: 91658-92-3 Cat. No.: F698282 Molecular Weight: 156.11 EC Number: 630-093-9 PubChem CID: 593637

GRADE & PURITY ≥96%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Specifications & Purity

≥96%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)O)F)C(=O)O
• IUPAC Name: 2-fluoro-3-hydroxybenzoic acid
• InChIKey: VKSRITXZTWTEEW-UHFFFAOYSA-N
• INCHI: 1S/C7H5FO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,(H,10,11)
• Isomeric SMILES: C1=CC(=C(C(=C1)O)F)C(=O)O
• PubChem CID: 593637
• Molecular Weight: 156.11

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: 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds O-fluorophenols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fluorobenzenes Aryl fluorides Vinylogous halides Monocarboxylic acids and derivatives Organic oxides Organofluorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - Halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 2-halophenol - 2-fluorophenol - 1-carboxy-2-haloaromatic compound - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl halide - Aryl fluoride - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - 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: 156.110 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 156.022 Da
• Monoisotopic Mass: 156.022 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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