3-(4-Bromobenzoyl)azetidine - ≥98% , CAS No.960402-28-2

CAS: 960402-28-2 Cat. No.: B1047171 PubChem CID: 68949996

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(CN1)C(=O)C2=CC=C(C=C2)Br
• IUPAC Name: azetidin-3-yl-(4-bromophenyl)methanone
• InChIKey: CGPAHSQPUFYIAT-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrNO/c11-9-3-1-7(2-4-9)10(13)8-5-12-6-8/h1-4,8,12H,5-6H2
• Isomeric SMILES: C1C(CN1)C(=O)C2=CC=C(C=C2)Br
• PubChem CID: 68949996

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 Bromobenzenes Alpha-branched alpha,beta-unsaturated ketones Enones Acryloyl compounds Azetidines Vinyl bromides Dialkylamines Bromoalkenes Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Halobenzene - Bromobenzene - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Azetidine - Azacycle - Bromoalkene - Haloalkene - Organoheterocyclic compound - Vinyl halide - Vinyl bromide - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organobromide - 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: 240.100 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 238.995 Da
• Monoisotopic Mass: 238.995 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 195.000
• 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