3-Ethoxycarbonyl-3'-nitrobenzophenone , CAS No.890098-29-0

CAS: 890098-29-0 Cat. No.: E974869 Peso molecular: 299.282 PubChem CID: 24722828

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC=CC(=C1)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: ethyl 3-(3-nitrobenzoyl)benzoate
• InChIKey: SWKDJQQHAVHZIZ-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO5/c1-2-22-16(19)13-7-3-5-11(9-13)15(18)12-6-4-8-14(10-12)17(20)21/h3-10H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC=CC(=C1)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• PubChem CID: 24722828
• Peso molecular: 299.282

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoic acid esters Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoate ester - Benzoic acid or derivatives - Nitrobenzene - Benzoyl - Aryl ketone - Nitroaromatic compound - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Ketone - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 299.280 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 299.079 Da
• Monoisotopic Mass: 299.079 Da
• Topological Polar Surface Area: 89.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 431.000
• 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