3-Fluoro-4-hydroxybenzoic acid - ≥98% , CAS No.350-29-8

CAS: 350-29-8 Cat. No.: F124307 Molecular Weight: 156.11 Beilstein Registry Number: 2829823 EC Number: 609-056-6

GRADE & PURITY ≥98%

Synonyms

4-hydroxy-3-fluorobenzoic acid | Oprea1_411304 | 3pcf | FHB | STK082814 | 3-Fluoro-4-hydroxybenzoic acid, 95% | MFCD00143161 | SCHEMBL226720 | Q27460292 | FT-0600853 | AB03853 | AC-3960 | Benzoic acid, 3-fluoro-4-hydroxy- | IUSDEKNMCOUBEE-UHFFFAOYSA-N | D

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3-Fluoro-4-hydroxybenzoic acid is a halo-substituted 4-hydroxybenzoic acid that can be prepared from 3-fluoro-4-methoxybenzoic acid via demethylation.

3-Fluoro-4-hydroxybenzoic acid may be used in the preparation of (S)-2-methylbutyl-3-fluoro-4-hydroxy benzoate and 4-n-alkoxy-3-fluorobenzoic acids. It may also be used in the synthesis of bis 3-fluoro-4-hydroxybenzoates, which are potent KCa2/3 pan-inhibitors.

Specifications

Synonyms

4-hydroxy-3-fluorobenzoic acid | Oprea1_411304 | 3pcf | FHB | STK082814 | 3-Fluoro-4-hydroxybenzoic acid, 95% | MFCD00143161 | SCHEMBL226720 | Q27460292 | FT-0600853 | AB03853 | AC-3960 | Benzoic acid, 3-fluoro-4-hydroxy- | IUSDEKNMCOUBEE-UHFFFAOYSA-N | D

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504757483
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757483
• Canonical Smiles: C1=CC(=C(C=C1C(=O)O)F)O
• IUPAC Name: 3-fluoro-4-hydroxybenzoic acid
• InChIKey: IUSDEKNMCOUBEE-UHFFFAOYSA-N
• INCHI: 1S/C7H5FO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)O)F)O
• WGK Germany: 3
• Molecular Weight: 156.11
• Beilstein: 2829823
• Reaxy-Rn: 2829823
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2829823&ln=

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: Halobenzoic acids 3-halobenzoic acids Benzoic acids O-fluorophenols Benzoyl derivatives Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Benzoic acid - Benzoyl - 2-halophenol - 2-fluorophenol - Halobenzene - Fluorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl halide - Aryl fluoride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

• Solubility: Slightly soluble in water.
• Sensitivity: Moisture sensitive
• Melt Point(°C): 164°C
• Molecular Weight: 156.110 g/mol
• XLogP3: 1.600
• 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