3-Acetoxy-3'-cyanobenzophenone , CAS No.890099-69-1

CAS: 890099-69-1 Cat. No.: A1262353 Summenformel: C₁₆H₁₁NO₃ Molekulargewicht: 265.268 PubChem CID: 24722945

Storage

Room temperature

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Spezifikationen

Storage

Room temperature

Verschickt in

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Namen und Kennungen

Kanonisches Lächeln

CC(=O)OC1=CC=CC(=C1)C(=O)C2=CC=CC(=C2)C#N

IUPAC Name

[3-(3-cyanobenzoyl)phenyl] acetate

InChIKey

KIOINACVIAJQKH-UHFFFAOYSA-N

INCHI

1S/C16H11NO3/c1-11(18)20-15-7-3-6-14(9-15)16(19)13-5-2-4-12(8-13)10-17/h2-9H,1H3

Isomere SMILES

CC(=O)OC1=CC=CC(=C1)C(=O)C2=CC=CC(=C2)C#N

PubChem CID

24722945

Molekulargewicht

265.268

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenol esters Phenoxy compounds Benzoyl derivatives Benzonitriles Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Phenol ester - Benzonitrile - Phenoxy compound - Benzoyl - Aryl ketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

• Molekulargewicht: 265.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 265.074 Da
• Monoisotopic Mass: 265.074 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 423.000
• 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