2,4-Difluoro-5-(2-oxoimidazolidin-1-yl)benzoic acid - ≥95% , CAS No.1178351-23-9

CAS: 1178351-23-9 Cat. No.: D956952 Molecular Weight: 242.17 EC Number: 965-549-9 PubChem CID: 54595400

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=C(C=C(C(=C2)C(=O)O)F)F
• IUPAC Name: 2,4-difluoro-5-(2-oxoimidazolidin-1-yl)benzoic acid
• InChIKey: CAJCWBYKSVAUQC-UHFFFAOYSA-N
• INCHI: 1S/C10H8F2N2O3/c11-6-4-7(12)8(3-5(6)9(15)16)14-2-1-13-10(14)17/h3-4H,1-2H2,(H,13,17)(H,15,16)
• Isomeric SMILES: C1CN(C(=O)N1)C2=C(C=C(C(=C2)C(=O)O)F)F
• PubChem CID: 54595400
• Molecular Weight: 242.17

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: Halobenzoic acids 4-halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Heterocyclic fatty acids Halogenated fatty acids Fluorobenzenes Imidazolidinones Vinylogous halides Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Halobenzoic acid - 4-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoic acid or derivatives - 1-carboxy-2-haloaromatic compound - Benzoyl - Heterocyclic fatty acid - Halogenated fatty acid - Halobenzene - Fluorobenzene - Fatty acyl - Fatty acid - Benzenoid - Imidazolidinone - Monocyclic benzene moiety - Vinylogous halide - Carbonic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen 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

• Molecular Weight: 242.180 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 242.05 Da
• Monoisotopic Mass: 242.05 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 340.000
• 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