(E)-3-(2-Fluoro-4-hydroxyphenyl)acrylic acid - ≥98% , CAS No.696589-23-8

CAS: 696589-23-8 Cat. No.: E1258258 PubChem CID: 18386401

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1O)F)C=CC(=O)O
• IUPAC Name: (E)-3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
• InChIKey: FYJKSAQOWJFNMW-DUXPYHPUSA-N
• INCHI: 1S/C9H7FO3/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
• Isomeric SMILES: C1=CC(=C(C=C1O)F)/C=C/C(=O)O
• PubChem CID: 18386401

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycinnamic acids
• Alternative Parents: Coumaric acids Cinnamic acids Styrenes M-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: Cinnamic acid - Coumaric acid - Coumaric acid or derivatives - Hydroxycinnamic acid - 3-halophenol - Styrene - 3-fluorophenol - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Monocyclic benzene moiety - Benzenoid - Aryl halide - Aryl fluoride - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
• 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: 182.150 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 182.038 Da
• Monoisotopic Mass: 182.038 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 215.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1