Phenyl benzoate - ≥99% , CAS No.93-99-2

CAS: 93-99-2 Cat. No.: P107013 Summenformel: C₆H₅CO₂C₆H₅ Molekulargewicht: 198.22 Beilstein Registry Number: 1566346 EG-Nummer: 202-293-2

GRADE & PURITY ≥99%

Synonyms

Benzoic acid, phenyl ester | NCGC00260426-01 | Phenyl benzoate, 99% | AKOS001445255 | SY012912 | FT-0658394 | CHEBI:86919 | DTXSID0048210 | PHENYL BENZOATE | SMR001526772 | DPCate | MLS002608016 | DTXCID8028185 | Phenol, benzoate | Q27159286 | EN300-82943

Storage

Room temperature

Shipped In

Normal

Übersicht

Phenyl benzoate is a phenyl ester of benzoic acid. Crystal structure of phenyl benzoate has been determined from 844 microdensitometer-measured intensities. All bond lengths and angles were reported to be normal. Phenyl benzoate undergoes Fries rearrangement catalyzed by heteropoly acids to yield the acylated phenols and esters.

Specifications

Synonyme

Benzoic acid, phenyl ester | NCGC00260426-01 | Phenyl benzoate, 99% | AKOS001445255 | SY012912 | FT-0658394 | CHEBI:86919 | DTXSID0048210 | PHENYL BENZOATE | SMR001526772 | DPCate | MLS002608016 | DTXCID8028185 | Phenol, benzoate | Q27159286 | EN300-82943

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

• Pubchem Sid: 488180321
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180321
• Kanonisches Lächeln: C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2
• IUPAC Name: phenyl benzoate
• InChIKey: FCJSHPDYVMKCHI-UHFFFAOYSA-N
• INCHI: 1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
• Isomere SMILES: C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2
• WGK Deutschland: 3
• RTECS: DH6299500
• Molekulargewicht: 198.22
• Beilstein: 1566346
• Reaxy-Rn: 1566346
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1566346&ln=

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 Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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: benzoate ester

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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in ethanol, ethyl ether and chloroform. Insoluble in water.
• Siedepunkt (°C): 298-299°C
• Schmelzpunkt (°C): 68-70°C
• Molekulargewicht: 198.220 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 198.068 Da
• Monoisotopic Mass: 198.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 201.000
• 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