3-(4-Fluoro-phenyl)-5-methyl-4,5-dihydro-isoxazole-5-carboxylic acid , CAS No.878426-96-1

CAS: 878426-96-1 Cat. No.: F1052183 Peso molecular: 223.21 PubChem CID: 3164160

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1(CC(=NO1)C2=CC=C(C=C2)F)C(=O)O
• IUPAC Name: 3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
• InChIKey: PAODOJYVEBJTBZ-UHFFFAOYSA-N
• INCHI: 1S/C11H10FNO3/c1-11(10(14)15)6-9(13-16-11)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,14,15)
• Isómeros SMILES: CC1(CC(=NO1)C2=CC=C(C=C2)F)C(=O)O
• PubChem CID: 3164160
• Peso molecular: 223.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Isoxazolines Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Isoxazoline - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Oxacycle - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 223.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 223.064 Da
• Monoisotopic Mass: 223.064 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 323.000
• 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