CID 16722711 - ≥98% , CAS No.935467-97-3

CAS: 935467-97-3 Cat. No.: C1337757 PubChem CID: 16722711

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C2(COC(N2C(O1)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CO
• IUPAC Name: [(3S,5R)-3,5-bis(4-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
• InChIKey: AEZQGSQEXPUADE-JWTNVVGKSA-N
• INCHI: 1S/C18H17F2NO3/c19-14-5-1-12(2-6-14)16-21-17(13-3-7-15(20)8-4-13)24-11-18(21,9-22)10-23-16/h1-8,16-17,22H,9-11H2/t16-,17+,18?
• Isomeric SMILES: C1C2(CO[C@H](N2[C@H](O1)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CO
• PubChem CID: 16722711

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: Oxazolidines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorobenzene - Oxazolidine - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - 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: 333.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 333.118 Da
• Monoisotopic Mass: 333.118 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 402.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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