Pentafluorophenyl Benzoate - ≥98%(GC) , CAS No.1548-84-1

CAS: 1548-84-1 Cat. No.: P160415 Summenformel: C₁₃H₅F₅O₂ Molekulargewicht: 288.17 EG-Nummer: 629-077-4 PubChem CID: 11011649

GRADE & PURITY ≥98%(GC)

Synonyms

DTXSID601267281 | (2,3,4,5,6-pentafluorophenyl) Benzoate | MFCD00483755 | 2,3,4,5,6-PENTAFLUOROPHENYL BENZOATE | Phenol, 2,3,4,5,6-pentafluoro-, 1-benzoate | WZPWTXZSQHIABL-UHFFFAOYSA-N | Benzoic acid pentafluorophenyl ester, BzOPfp | Pentafluoropheny

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

DTXSID601267281 | (2,3,4,5,6-pentafluorophenyl) Benzoate | MFCD00483755 | 2,3,4,5,6-PENTAFLUOROPHENYL BENZOATE | Phenol, 2,3,4,5,6-pentafluoro-, 1-benzoate | WZPWTXZSQHIABL-UHFFFAOYSA-N | Benzoic acid pentafluorophenyl ester, BzOPfp | Pentafluoropheny

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 504765886
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765886
• Kanonisches Lächeln: C1=CC=C(C=C1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) benzoate
• InChIKey: WZPWTXZSQHIABL-UHFFFAOYSA-N
• INCHI: 1S/C13H5F5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H
• Isomere SMILES: C1=CC=C(C=C1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
• PubChem CID: 11011649
• Molekulargewicht: 288.17
• Reaxy-Rn: 2299215

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Fluorobenzenes Aryl fluorides Carboxylic acid esters Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Benzoyl - Phenoxy compound - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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 Toluene
• Schmelzpunkt (°C): 74 °C
• Molekulargewicht: 288.170 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 288.021 Da
• Monoisotopic Mass: 288.021 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 332.000
• 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