2-[(2-Chlorophenyl)methyl]azepane , CAS No.68841-13-4

CAS: 68841-13-4 Cat. No.: C997065 Fórmula: C₁₃H₁₈ClN Peso molecular: 223.740

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: C1CCC(NCC1)CC2=CC=CC=C2Cl
• IUPAC Name: 2-[(2-chlorophenyl)methyl]azepane
• InChIKey: FPHRGKMQZIWWQQ-UHFFFAOYSA-N
• INCHI: 1S/C13H18ClN/c14-13-8-4-3-6-11(13)10-12-7-2-1-5-9-15-12/h3-4,6,8,12,15H,1-2,5,7,9-10H2
• Peso molecular: 223.740

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Chlorobenzenes Aralkylamines Aryl chlorides Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Azepane - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azacycle - Secondary aliphatic amine - Secondary amine - Organohalogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
• 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

Propriedades químicas e físicas

• Peso molecular: 223.740 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 223.113 Da
• Monoisotopic Mass: 223.113 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 183.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1