trans-3,5-Difluorocinnamic Acid - ≥99% , CAS No.147700-58-1

CAS: 147700-58-1 Cat. No.: T120766 Summenformel: C₉H₆F₂O₂ Molekulargewicht: 184.14 EG-Nummer: 805-799-7

GRADE & PURITY ≥99%

Synonyms

Ether, benzyl ethyl (8CI) | trans-3,5-Difluorocinnamic acid | AKOS015852996 | (2E)-3-(3,5-difluorophenyl)acrylic acid | 3,5-Difluorocinnamic acid | (E)-3-(3,5-difluorophenyl)acrylic acid | D4156 | Ethyl-4-oxovalerate | trans-3,5-Difluorocinnamicacid | tra

Storage

Room temperature

Shipped In

Normal

Übersicht

Product Introduction

3,5-Difluorocinnamic acid has been used in the synthesis of “unnatural” flavonoids and stilbenes in Escherichia coli.

Specifications

Synonyme

Ether, benzyl ethyl (8CI) | trans-3,5-Difluorocinnamic acid | AKOS015852996 | (2E)-3-(3,5-difluorophenyl)acrylic acid | 3,5-Difluorocinnamic acid | (E)-3-(3,5-difluorophenyl)acrylic acid | D4156 | Ethyl-4-oxovalerate | trans-3,5-Difluorocinnamicacid | tra

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

• Pubchem Sid: 488195506
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195506
• Kanonisches Lächeln: C1=C(C=C(C=C1F)F)C=CC(=O)O
• IUPAC Name: (E)-3-(3,5-difluorophenyl)prop-2-enoic acid
• InChIKey: MBAWRXICVNIUGY-OWOJBTEDSA-N
• INCHI: 1S/C9H6F2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)/b2-1+
• Isomere SMILES: C1=C(C=C(C=C1F)F)/C=C/C(=O)O
• WGK Deutschland: 3
• Molekulargewicht: 184.14
• Reaxy-Rn: 7090121
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7090121&ln=

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

• Löslichkeit: Soluble in methanol
• Schmelzpunkt (°C): 204°C
• Molekulargewicht: 184.140 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 184.034 Da
• Monoisotopic Mass: 184.034 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 206.000
• 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