3-Fluoro-4-methoxycinnamic acid - ≥95% , CAS No.713-85-9

CAS: 713-85-9 Cat. No.: F1065631 Molecular Weight: 196.18 PubChem CID: 6235526

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C=CC(=O)O)F
• IUPAC Name: (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
• InChIKey: VKZYEBQHWQTZKA-HWKANZROSA-N
• INCHI: 1S/C10H9FO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
• Isomeric SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)O)F
• PubChem CID: 6235526
• Molecular Weight: 196.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Styrene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Benzenoid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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: 196.170 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 196.054 Da
• Monoisotopic Mass: 196.054 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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