(7-Nitro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-phenyl-methanone , CAS No.164526-10-7

CAS: 164526-10-7 Cat. No.: N1014174 Peso molecular: 285.255 PubChem CID: 769180

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1COC2=C(O1)C=C(C(=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3
• IUPAC Name: (6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone
• InChIKey: CSEPBFMGIZWTGM-UHFFFAOYSA-N
• INCHI: 1S/C15H11NO5/c17-15(10-4-2-1-3-5-10)11-8-13-14(21-7-6-20-13)9-12(11)16(18)19/h1-5,8-9H,6-7H2
• Isómeros SMILES: C1COC2=C(O1)C=C(C(=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3
• PubChem CID: 769180
• Peso molecular: 285.255

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: Aryl-phenylketones Benzo-1,4-dioxanes Nitroaromatic compounds Benzoyl derivatives Alkyl aryl ethers Para dioxins Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Benzo-1,4-dioxane - Benzodioxane - Nitroaromatic compound - Benzoyl - Aryl ketone - Alkyl aryl ether - Para-dioxin - Ketone - Organic nitro compound - C-nitro compound - Ether - Oxacycle - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic 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: 285.250 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 285.064 Da
• Monoisotopic Mass: 285.064 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 401.000
• 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