3-(4-Fluorophenyl)-2,1-benzoxazole-5-carboxylic acid - ≥95% , CAS No.950271-35-9

CAS: 950271-35-9 Cat. No.: F958437 Molecular Weight: 257.220 EC Number: 175-623-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=C3C=C(C=CC3=NO2)C(=O)O)F
• IUPAC Name: 3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxylic acid
• InChIKey: ZALKVWRSKGRCEU-UHFFFAOYSA-N
• INCHI: 1S/C14H8FNO3/c15-10-4-1-8(2-5-10)13-11-7-9(14(17)18)3-6-12(11)16-19-13/h1-7H,(H,17,18)
• Molecular Weight: 257.220

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 Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Azacycle - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic 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: 257.220 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 257.049 Da
• Monoisotopic Mass: 257.049 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• 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