4-Ethoxycarbonyl-3'-nitrobenzophenone , CAS No.890098-31-4

CAS: 890098-31-4 Cat. No.: E957443 Summenformel: C₁₆H₁₃NO₅ Molekulargewicht: 299.282 PubChem CID: 24722829

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: ethyl 4-(3-nitrobenzoyl)benzoate
• InChIKey: IUXAUUIRPSPUIT-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO5/c1-2-22-16(19)12-8-6-11(7-9-12)15(18)13-4-3-5-14(10-13)17(20)21/h3-10H,2H2,1H3
• Isomere SMILES: CCOC(=O)C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• PubChem CID: 24722829
• Molekulargewicht: 299.282

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 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
• 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: 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: 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 890098-31-4, the molecular formula is C16H13NO5, and the molecular weight is 299.282 g/mol. InChIKey IUXAUUIRPSPUIT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.