1-(4-Chlorophenyl)-2-morpholin-4-ylethanone , CAS No.20099-95-0

CAS: 20099-95-0 Cat. No.: C1331852 Formule: C₁₂H₁₄ClNO₂ Poids moléculaire: 239.7 PubChem CID: 3028301

Storage

Room temperature

Spécifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

C1COCCN1CC(=O)C2=CC=C(C=C2)Cl

IUPAC Name

1-(4-chlorophenyl)-2-morpholin-4-ylethanone

InChIKey

DELXGZRNWJYAGQ-UHFFFAOYSA-N

INCHI

1S/C12H14ClNO2/c13-11-3-1-10(2-4-11)12(15)9-14-5-7-16-8-6-14/h1-4H,5-9H2

Isomères SMILES

C1COCCN1CC(=O)C2=CC=C(C=C2)Cl

PubChem CID

3028301

Poids moléculaire

239.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Morpholines Aryl chlorides Alpha-amino ketones Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Morpholine - Oxazinane - Alpha-aminoketone - Tertiary aliphatic amine - Tertiary amine - Ether - Dialkyl ether - Organoheterocyclic compound - Azacycle - Oxacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 239.700 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 239.071 Da
• Monoisotopic Mass: 239.071 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 233.000
• 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