2-Acetoxy-3'-nitrobenzophenone - ≥95% , CAS No.890098-32-5

CAS: 890098-32-5 Cat. No.: A947355 Formula: C₁₅H₁₁NO₅ Peso molecolare: 285.255 PubChem CID: 24722881

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CC(=O)OC1=CC=CC=C1C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: [2-(3-nitrobenzoyl)phenyl] acetate
• InChIKey: PBFJQQPWFUZHLW-UHFFFAOYSA-N
• INCHI: 1S/C15H11NO5/c1-10(17)21-14-8-3-2-7-13(14)15(18)11-5-4-6-12(9-11)16(19)20/h2-9H,1H3
• Isomeri SMILES: CC(=O)OC1=CC=CC=C1C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• PubChem CID: 24722881
• Peso molecolare: 285.255

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenol esters Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Benzoyl derivatives Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Phenol ester - Nitrobenzene - Benzoyl - Phenoxy compound - Aryl ketone - Nitroaromatic compound - Organic nitro compound - Carboxylic acid ester - Ketone - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 285.250 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 285.064 Da
• Monoisotopic Mass: 285.064 Da
• Topological Polar Surface Area: 89.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 417.000
• 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