3-Fluorodibenz[b,e]oxepin-11(6H)-one - ≥97% , CAS No.114312-48-0

CAS: 114312-48-0 Cat. No.: F1071237 PubChem CID: 11075157

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)F

IUPAC Name

3-fluoro-6H-benzo[c][1]benzoxepin-11-one

InChIKey

BZAIXEGWNRZEFA-UHFFFAOYSA-N

INCHI

1S/C14H9FO2/c15-10-5-6-12-13(7-10)17-8-9-3-1-2-4-11(9)14(12)16/h1-7H,8H2

Isomeri SMILES

C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)F

CAS alternativo

114312-48-0

PubChem CID

11075157

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzoxepines
• Subclass: Dibenzoxepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzoxepines
• Alternative Parents: Aryl ketones Alkyl aryl ethers Benzenoids Aryl fluorides Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzoxepine - Aryl ketone - Alkyl aryl ether - Aryl fluoride - Aryl halide - Benzenoid - Ketone - Ether - Oxacycle - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Aldehyde - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 228.220 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 228.059 Da
• Monoisotopic Mass: 228.059 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 305.000
• 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