Ethyl Pentafluorobenzoate - ≥98%(GC) , CAS No.4522-93-4

CAS: 4522-93-4 Cat. No.: E156372 Summenformel: C₉H₅F₅O₂ Molekulargewicht: 240.13 EG-Nummer: 224-854-0

GRADE & PURITY ≥98%(GC)

Synonyms

MFCD00039211 | Ethyl pentafluorobenzoate | 2,3,4,5,6-pentafluoro-benzoic acid ethyl ester | AKOS002723487 | Benzoic acid, pentafluoro-, ethyl ester | EINECS 224-854-0 | FT-0635342 | Pentafluorobenzoic acid, ethyl ester | Benzoic acid, 2,3,4,5,6-pentafluor

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

MFCD00039211 | Ethyl pentafluorobenzoate | 2,3,4,5,6-pentafluoro-benzoic acid ethyl ester | AKOS002723487 | Benzoic acid, pentafluoro-, ethyl ester | EINECS 224-854-0 | FT-0635342 | Pentafluorobenzoic acid, ethyl ester | Benzoic acid, 2,3,4,5,6-pentafluor

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 488185554
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185554
• Kanonisches Lächeln: CCOC(=O)C1=C(C(=C(C(=C1F)F)F)F)F
• IUPAC Name: ethyl 2,3,4,5,6-pentafluorobenzoate
• InChIKey: DFUDMSIRGGTHGI-UHFFFAOYSA-N
• INCHI: 1S/C9H5F5O2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2H2,1H3
• Isomere SMILES: CCOC(=O)C1=C(C(=C(C(=C1F)F)F)F)F
• Molekulargewicht: 240.13
• Reaxy-Rn: 2054770
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2054770&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 4-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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

• Empfindlichkeit: Moisture sensitive.
• Brechungsindex: 1.428
• Flammpunkt (°F): 176°F
• Flammpunkt (°C): 80℃
• Siedepunkt (°C): 112-114°C
• Molekulargewicht: 240.130 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 240.021 Da
• Monoisotopic Mass: 240.021 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 246.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4522-93-4, the molecular formula is C9H5F5O2, and the molecular weight is 240.13 g/mol. InChIKey DFUDMSIRGGTHGI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.