5-(4-Fluoro-phenyl)-isoxazole-3-carboxylic acid - ≥95% , CAS No.33282-24-5

CAS: 33282-24-5 Cat. No.: F344921 Molecular Weight: 207.15 EC Number: 816-494-3

GRADE & PURITY ≥95%

Synonyms

NCGC00339699-01 | F1984-0191 | EN300-83720 | AB20881 | 5-(4-Fluoro-phenyl)-isoxazole-3-carboxylic acid | 5-(4-fluoro-phenyl)isoxazole-3-carboxylic acid | 5-(4-fluorophenyl)-isoxazole-3-carboxylic acid | 5-(4-fluorophenyl)isoxazole-3-carboxylic acid | 5(4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NCGC00339699-01 | F1984-0191 | EN300-83720 | AB20881 | 5-(4-Fluoro-phenyl)-isoxazole-3-carboxylic acid | 5-(4-fluoro-phenyl)isoxazole-3-carboxylic acid | 5-(4-fluorophenyl)-isoxazole-3-carboxylic acid | 5-(4-fluorophenyl)isoxazole-3-carboxylic acid | 5(4-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504760385
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760385
• Canonical Smiles: C1=CC(=CC=C1C2=CC(=NO2)C(=O)O)F
• IUPAC Name: 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylic acid
• InChIKey: OFWUBERMKPVMCT-UHFFFAOYSA-N
• INCHI: 1S/C10H6FNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC(=NO2)C(=O)O)F
• Molecular Weight: 207.15
• Reaxy-Rn: 1075528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1075528&ln=

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: Aryl fluorides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Azole - Isoxazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Oxacycle - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - 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: 207.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 207.033 Da
• Monoisotopic Mass: 207.033 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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