1-(4-Fluoro-benzyl)-4-hydroxymethyl-pyrrolidin-2-one - ≥95% , CAS No.96449-66-0

CAS: 96449-66-0 Cat. No.: F1008009 Molecular Weight: 223.25 PubChem CID: 13422558

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(CN(C1=O)CC2=CC=C(C=C2)F)CO
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
• InChIKey: JBXKWPWEZMUSBG-UHFFFAOYSA-N
• INCHI: 1S/C12H14FNO2/c13-11-3-1-9(2-4-11)6-14-7-10(8-15)5-12(14)16/h1-4,10,15H,5-8H2
• Isomeric SMILES: C1C(CN(C1=O)CC2=CC=C(C=C2)F)CO
• PubChem CID: 13422558
• Molecular Weight: 223.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Pyrrolidine-2-ones N-alkylpyrrolidines Aryl fluorides Tertiary carboxylic acid amides Lactams Azacyclic compounds Primary alcohols Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - N-alkylpyrrolidine - 2-pyrrolidone - Pyrrolidone - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Primary alcohol - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 223.240 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 223.101 Da
• Monoisotopic Mass: 223.101 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 251.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1