2-Chlorophenyl benzoate , CAS No.54683-91-9

CAS: 54683-91-9 Cat. No.: C1297298 Fórmula: C₁₃H₉ClO₂ Peso molecular: 232.66 PubChem CID: 221450

Storage

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Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

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Nomes e identificadores

• Sorrisos canónicos: C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2Cl
• IUPAC Name: (2-chlorophenyl) benzoate
• InChIKey: CVTWIWQGBUQAIQ-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClO2/c14-11-8-4-5-9-12(11)16-13(15)10-6-2-1-3-7-10/h1-9H
• SMILES isoméricas: C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2Cl
• PubChem CID: 221450
• Peso molecular: 232.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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 Chlorobenzenes Aryl chlorides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Benzoyl - Phenoxy compound - Chlorobenzene - Halobenzene - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 232.660 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 232.029 Da
• Monoisotopic Mass: 232.029 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 236.000
• 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