6-Fluorohomovanillic acid , CAS No.107610-23-1

CAS: 107610-23-1 Cat. No.: F1222672 PubChem CID: 130923

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)CC(=O)O)F)O
• IUPAC Name: 2-(2-fluoro-4-hydroxy-5-methoxyphenyl)acetic acid
• InChIKey: JPDCBZYVMUTEFB-UHFFFAOYSA-N
• INCHI: 1S/C9H9FO4/c1-14-8-2-5(3-9(12)13)6(10)4-7(8)11/h2,4,11H,3H2,1H3,(H,12,13)
• Isomeric SMILES: COC1=C(C=C(C(=C1)CC(=O)O)F)O
• Alternate CAS: 107610-23-1
• PubChem CID: 130923
• MeSH Entry Terms: 6-FLHVA;6-fluoro-homovanillic acid;6-fluorohomovanillic acid

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenoxy compounds Methoxybenzenes M-fluorophenols Anisoles Fluorobenzenes Alkyl aryl ethers 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: Methoxyphenol - Anisole - 3-halophenol - 3-fluorophenol - Phenoxy compound - Phenol ether - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Alkyl aryl ether - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Carbonyl group - Organohalogen compound - Organofluoride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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: 200.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 200.048 Da
• Monoisotopic Mass: 200.048 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 209.000
• 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