2,3,4,5,6-Pentafluorocinnamic acid - ≥98% , CAS No.719-60-8

CAS: 719-60-8 Cat. No.: P1069465 Summenformel: C₉H₃F₅O₂ Molekulargewicht: 238.12 EG-Nummer: 623-139-4 PubChem CID: 1796494

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: C(=CC(=O)O)C1=C(C(=C(C(=C1F)F)F)F)F
• IUPAC Name: (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
• InChIKey: IUUKDBLGVZISGW-OWOJBTEDSA-N
• INCHI: 1S/C9H3F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H,(H,15,16)/b2-1+
• Isomere SMILES: C(=C/C(=O)O)\C1=C(C(=C(C(=C1F)F)F)F)F
• PubChem CID: 1796494
• Molekulargewicht: 238.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Styrenes Fluorobenzenes Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Styrene - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 152
• Molekulargewicht: 238.110 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 238.005 Da
• Monoisotopic Mass: 238.005 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 280.000
• 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