6-Fluoro-2(3H)-benzoxazolone - ≥97% , CAS No.2923-94-6

CAS: 2923-94-6 Cat. No.: F169328 Molecular Weight: 153.11

GRADE & PURITY ≥97%

Synonyms

D84609 | 6-Fluoro-1,3-benzoxazol-2(3H)-one | DTXSID40560572 | XFHJMCQRLBZIDO-UHFFFAOYSA-N | SCHEMBL2149352 | 6-fluoro-2benzoxazolinone | A876505 | 6-Fluoro-2(3H)-benzoxazolone, 97% | 6-fluoro-1,3-benzoxazolin-2(3H)-one | 6-FLUORO-2(3H)-BENZOXAZOLONE | AKO

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

D84609 | 6-Fluoro-1, 3-benzoxazol-2(3H)-one | DTXSID40560572 | XFHJMCQRLBZIDO-UHFFFAOYSA-N | SCHEMBL2149352 | 6-fluoro-2benzoxazolinone | A876505 | 6-Fluoro-2(3H)-benzoxazolone, 97% | 6-fluoro-1, 3-benzoxazolin-2(3H)-one | 6-FLUORO-2(3H)-BENZOXAZOLONE | AKO

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198665
• Canonical Smiles: C1=CC2=C(C=C1F)OC(=O)N2
• IUPAC Name: 6-fluoro-3H-1,3-benzoxazol-2-one
• InChIKey: XFHJMCQRLBZIDO-UHFFFAOYSA-N
• INCHI: 1S/C7H4FNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• Isomeric SMILES: C1=CC2=C(C=C1F)OC(=O)N2
• WGK Germany: 2
• Molecular Weight: 153.11
• Reaxy-Rn: 135504
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=135504&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: Benzenoids Aryl fluorides Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - Aryl fluoride - Aryl halide - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Azacycle - Oxacycle - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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

• Melt Point(°C): 190-195°C
• Molecular Weight: 153.110 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 153.023 Da
• Monoisotopic Mass: 153.023 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 185.000
• 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