5-(4-Fluorophenyl)-4-pentenoic acid - ≥95% , CAS No.190595-67-6

CAS: 190595-67-6 Cat. No.: F1338075 PubChem CID: 44814884

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C=CCCC(=O)O)F
• IUPAC Name: (E)-5-(4-fluorophenyl)pent-4-enoic acid
• InChIKey: RFDQZGBDIZQZKE-HNQUOIGGSA-N
• INCHI: 1S/C11H11FO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h1,3,5-8H,2,4H2,(H,13,14)/b3-1+
• Isomeric SMILES: C1=CC(=CC=C1/C=C/CCC(=O)O)F
• PubChem CID: 44814884

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Medium-chain fatty acids Halogenated fatty acids Fluorobenzenes Unsaturated fatty acids Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Medium-chain fatty acid - Styrene - Fluorobenzene - Halobenzene - Halogenated fatty acid - Aryl fluoride - Aryl halide - Fatty acyl - Fatty acid - Unsaturated fatty acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organofluoride - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene 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: 194.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 194.074 Da
• Monoisotopic Mass: 194.074 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• 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