4-(3-chlorophenyl)-4-(dimethylamino)cyclohexan-1-one - ≥97% , CAS No.65619-53-6

CAS: 65619-53-6 Cat. No.: C634306 Formule: C₁₄H₁₈ClNO Poids moléculaire: 251.75 PubChem CID: 12595649

GRADE & PURITY ≥97%

Synonyms

4-(3-Chlorophenyl)-4-(dimethylamino)cyclohexanone | PS-16763 | SCHEMBL11095398 | Cyclohexanone,4-(3-chlorophenyl)-4-(dimethylamino)- | SB13827 | Cyclohexanone, 4-(3-chlorophenyl)-4-(dimethylamino)- | 4-(3-chlorophenyl)-4-(dimethylamino)cyclohexan-1-one |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

4-(3-Chlorophenyl)-4-(dimethylamino)cyclohexanone | PS-16763 | SCHEMBL11095398 | Cyclohexanone,4-(3-chlorophenyl)-4-(dimethylamino)- | SB13827 | Cyclohexanone, 4-(3-chlorophenyl)-4-(dimethylamino)- | 4-(3-chlorophenyl)-4-(dimethylamino)cyclohexan-1-one |

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CN(C)C1(CCC(=O)CC1)C2=CC(=CC=C2)Cl
• IUPAC Name: 4-(3-chlorophenyl)-4-(dimethylamino)cyclohexan-1-one
• InChIKey: RYIXLNLJRGYTQM-UHFFFAOYSA-N
• INCHI: 1S/C14H18ClNO/c1-16(2)14(8-6-13(17)7-9-14)11-4-3-5-12(15)10-11/h3-5,10H,6-9H2,1-2H3
• Isomères SMILES: CN(C)C1(CCC(=O)CC1)C2=CC(=CC=C2)Cl
• CAS alternatif: 65619-53-6
• PubChem CID: 12595649
• Poids moléculaire: 251.75

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: Aralkylamines Aryl chlorides Trialkylamines Cyclic ketones Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - Ketone - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 251.750 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 251.108 Da
• Monoisotopic Mass: 251.108 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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