1-(4-Bromo-2,6-dimethylphenyl)pyrrolidin-2-one - ≥98% , CAS No.1443981-61-0

CAS: 1443981-61-0 Cat. No.: B966229 Molecular Weight: 268.150 EC Number: 988-664-6

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1N2CCCC2=O)C)Br
• IUPAC Name: 1-(4-bromo-2,6-dimethylphenyl)pyrrolidin-2-one
• InChIKey: JLEMODKQEZKEJG-UHFFFAOYSA-N
• INCHI: 1S/C12H14BrNO/c1-8-6-10(13)7-9(2)12(8)14-5-3-4-11(14)15/h6-7H,3-5H2,1-2H3
• Molecular Weight: 268.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: m-Xylenes Bromobenzenes Pyrrolidine-2-ones Aryl bromides Tertiary carboxylic acid amides Pyrroles Tertiary amines Lactams Amino acids and derivatives Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - M-xylene - Xylene - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Pyrrolidone - 2-pyrrolidone - Benzenoid - Monocyclic benzene moiety - Pyrrole - Tertiary carboxylic acid amide - Carboxamide group - Tertiary amine - Lactam - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Amine - Organohalogen compound - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 268.150 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 267.026 Da
• Monoisotopic Mass: 267.026 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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