5-(4-fluorophenyl)isoxazole-3-carbohydrazide - ≥95% , CAS No.763109-60-0

CAS: 763109-60-0 Cat. No.: B300840 Molecular Weight: 221.19 EC Number: 655-248-8

GRADE & PURITY ≥95%

Synonyms

5-(4-FLUOROPHENYL)ISOXAZOLE-3-CARBOHYDRAZIDE | 5-(4-fluorophenyl)-1,2-oxazole-3-carbohydrazide | 5-(4-Fluorophenyl)-3-isoxazolecarboxylic acid hydrazide | AKOS024417677 | 5-(4-fluorophenyl)-3-isoxazolecarbohydrazide | DTXSID80662342 | MFCD06199335

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-(4-FLUOROPHENYL)ISOXAZOLE-3-CARBOHYDRAZIDE | 5-(4-fluorophenyl)-1, 2-oxazole-3-carbohydrazide | 5-(4-Fluorophenyl)-3-isoxazolecarboxylic acid hydrazide | AKOS024417677 | 5-(4-fluorophenyl)-3-isoxazolecarbohydrazide | DTXSID80662342 | MFCD06199335

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504770521
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770521
• Canonical Smiles: C1=CC(=CC=C1C2=CC(=NO2)C(=O)NN)F
• IUPAC Name: 5-(4-fluorophenyl)-1,2-oxazole-3-carbohydrazide
• InChIKey: FANDPJDQVOQOBO-UHFFFAOYSA-N
• INCHI: 1S/C10H8FN3O2/c11-7-3-1-6(2-4-7)9-5-8(14-16-9)10(15)13-12/h1-5H,12H2,(H,13,15)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC(=NO2)C(=O)NN)F
• Molecular Weight: 221.19
• Reaxy-Rn: 60140177
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=60140177&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 Carboxylic acid hydrazides Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - Carboxylic acid hydrazide - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen 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: 221.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 221.06 Da
• Monoisotopic Mass: 221.06 Da
• Topological Polar Surface Area: 81.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 256.000
• 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