1-(4-Chlorophenyl)cyclohexan-1-amine , CAS No.1017478-76-0

CAS: 1017478-76-0 Cat. No.: C963045 Formule: C₁₂H₁₆NCl Poids moléculaire: 209.71 Numéro CE: 831-265-8 PubChem CID: 24273946

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: C1CCC(CC1)(C2=CC=C(C=C2)Cl)N
• IUPAC Name: 1-(4-chlorophenyl)cyclohexan-1-amine
• InChIKey: KGYIGTJQINELJP-UHFFFAOYSA-N
• INCHI: 1S/C12H16ClN/c13-11-6-4-10(5-7-11)12(14)8-2-1-3-9-12/h4-7H,1-3,8-9,14H2
• Isomères SMILES: C1CCC(CC1)(C2=CC=C(C=C2)Cl)N
• PubChem CID: 24273946
• Poids moléculaire: 209.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Cyclohexylamines Aralkylamines Aryl chlorides Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Cyclohexylamine - Chlorobenzene - Aryl halide - Aryl chloride - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 209.710 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 209.097 Da
• Monoisotopic Mass: 209.097 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 179.000
• 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