1-(4-Bromophenyl)imidazolidin-2-one - ≥95% , CAS No.530081-14-2

CAS: 530081-14-2 Cat. No.: I729329 Molecular Weight: 241.09 EC Number: 112-661-3 PubChem CID: 18526103

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(C(=O)N1)C2=CC=C(C=C2)Br
• IUPAC Name: 1-(4-bromophenyl)imidazolidin-2-one
• InChIKey: IQYIOVFMXOWYEQ-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrN2O/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-4H,5-6H2,(H,11,13)
• Isomeric SMILES: C1CN(C(=O)N1)C2=CC=C(C=C2)Br
• PubChem CID: 18526103
• Molecular Weight: 241.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Bromobenzenes Imidazolidinones Aryl bromides Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Imidazolidinone - Urea - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by 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

• Melt Point(°C): 189-191°
• Molecular Weight: 241.080 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 239.99 Da
• Monoisotopic Mass: 239.99 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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