1-(2-Benzoyl-4-chlorophenyl)-3,3-dimethylazetidin-2-one - ≥90% , CAS No.303985-84-4

CAS: 303985-84-4 Cat. No.: B938147 Molecular Weight: 313.78 PubChem CID: 1471906

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1(CN(C1=O)C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)C
• IUPAC Name: 1-(2-benzoyl-4-chlorophenyl)-3,3-dimethylazetidin-2-one
• InChIKey: NPAZGEHGLMRGAQ-UHFFFAOYSA-N
• INCHI: 1S/C18H16ClNO2/c1-18(2)11-20(17(18)22)15-9-8-13(19)10-14(15)16(21)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• Isomeric SMILES: CC1(CN(C1=O)C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)C
• PubChem CID: 1471906
• Molecular Weight: 313.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Monobactams Diphenylmethanes Aryl-phenylketones Phenylazetidines Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous amides Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monobactam - Benzophenone - Diphenylmethane - Aryl-phenylketone - 1-phenylazetidine - Benzoyl - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Beta-lactam - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Ketone - Azetidine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 313.800 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 313.087 Da
• Monoisotopic Mass: 313.087 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 456.000
• 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