Dibenz[b,f]oxepin , CAS No.257-05-6

CAS: 257-05-6 Cat. No.: D968545 Summenformel: C₁₄H₁₀O Molekulargewicht: 194.230

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C2C(=C1)C=CC3=CC=CC=C3O2
• IUPAC Name: benzo[b][1]benzoxepine
• InChIKey: QQQCGYCZORNOOS-UHFFFAOYSA-N
• INCHI: 1S/C14H10O/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10H
• Molekulargewicht: 194.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzoxepines
      • Subclass Dibenzoxepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzoxepines
• Subclass: Dibenzoxepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzoxepines
• Alternative Parents: Diarylethers Benzenoids Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzoxepine - Diaryl ether - Benzenoid - Oxacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dibenzoxepines. These are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.
• 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: 194.230 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 194.073 Da
• Monoisotopic Mass: 194.073 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 222.000
• 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