(5-Fluoro-2-hydroxyphenyl)-acetic acid - ≥95% , CAS No.2546-41-0

CAS: 2546-41-0 Cat. No.: F1282604 Molecular Weight: 170.14 EC Number: 116-009-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)CC(=O)O)O
• IUPAC Name: 2-(5-fluoro-2-hydroxyphenyl)acetic acid
• InChIKey: YJLZIZGUWODUEI-UHFFFAOYSA-N
• INCHI: 1S/C8H7FO3/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,10H,4H2,(H,11,12)
• Molecular Weight: 170.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: 2(hydroxyphenyl)acetic acids
• Alternative Parents: P-fluorophenols Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2(hydroxyphenyl)acetic acid - 4-fluorophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2(hydroxyphenyl)acetic acids. These are phenylacetic acids that carry a hydroxyl group at the 2-position.
• 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: 170.140 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 170.038 Da
• Monoisotopic Mass: 170.038 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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