1-(2-Chlorophenyl)-2-piperazin-1-ylethanone - ≥98% , CAS No.926270-17-9

CAS: 926270-17-9 Cat. No.: C1010023 Molecular Weight: 238.710

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)CC(=O)C2=CC=CC=C2Cl
• IUPAC Name: 1-(2-chlorophenyl)-2-piperazin-1-ylethanone
• InChIKey: PPZLYTWNQAISLT-UHFFFAOYSA-N
• INCHI: 1S/C12H15ClN2O/c13-11-4-2-1-3-10(11)12(16)9-15-7-5-14-6-8-15/h1-4,14H,5-9H2
• Molecular Weight: 238.710

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones N-alkylpiperazines Chlorobenzenes Alpha-branched alpha,beta-unsaturated ketones Vinylogous halides Enones Alpha-amino ketones Acryloyl compounds Trialkylamines Vinyl chlorides Dialkylamines Chloroalkenes Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - N-alkylpiperazine - Halobenzene - Chlorobenzene - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Vinylogous halide - Alpha,beta-unsaturated ketone - Enone - Alpha-aminoketone - Acryloyl-group - Tertiary aliphatic amine - Tertiary amine - Azacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Vinyl halide - Vinyl chloride - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - 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

Chemical and Physical Properties

• Molecular Weight: 238.710 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 238.087 Da
• Monoisotopic Mass: 238.087 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 241.000
• 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