5a(S),10b(R)-5a,10b-dihydro-2-(pentafluorophenyl)-4H,6H-indeno [2,1-b] [1,2,4] triazolo [ 4,,3-D] [1,4] alcohol tetrafluoroborate oxazine - ≥95% , CAS No.740816-14-2

CAS: 740816-14-2 Cat. No.: N300511 Molecular Weight: 467.1 EC Number: 636-124-2 PubChem CID: 11190533

GRADE & PURITY ≥95%

Synonyms

740816-14-2|2-Pentafluorophenyl-6.10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorene tetrafluoroborate|(5aS,10bR)-5a,10b-Dihydro-2-(2,3,4,5,6-pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium Tetrafluoroborate|(1R,

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

740816-14-2 | 2-Pentafluorophenyl-6.10b-dihydro-4H, 5aH-5-oxo-3, 10c-diaza-2-azoniacyclopenta[c]fluorene tetrafluoroborate | (5aS, 10bR)-5a, 10b-Dihydro-2-(2, 3, 4, 5, 6-pentafluorophenyl)-4H, 6H-indeno[2, 1-b][1, 2, 4]triazolo[4, 3-d][1, 4]oxazinium Tetrafluoroborate | (1R,

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504766141
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766141
• Canonical Smiles: [B-](F)(F)(F)F.C1C2C(C3=CC=CC=C31)[N+]4=CN(N=C4CO2)C5=C(C(=C(C(=C5F)F)F)F)F
• IUPAC Name: (1R,9S)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;tetrafluoroborate
• InChIKey: CPCMDOOTVHDRTM-OUYNRQGDSA-N
• INCHI: 1S/C18H11F5N3O.BF4/c19-12-13(20)15(22)18(16(23)14(12)21)26-7-25-11(24-26)6-27-10-5-8-3-1-2-4-9(8)17(10)25;2-1(3,4)5/h1-4,7,10,17H,5-6H2;/q+1;-1/t10-,17+;/m0./s1
• Isomeric SMILES: [B-](F)(F)(F)F.C1[C@H]2[C@@H](C3=CC=CC=C31)[N+]4=CN(N=C4CO2)C5=C(C(=C(C(=C5F)F)F)F)F
• PubChem CID: 11190533
• Molecular Weight: 467.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Indanes Fluorobenzenes Aryl fluorides Heteroaromatic compounds Oxacyclic compounds Organic metalloid salts Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Indane - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic metalloid salt - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl 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): 235°C
• Molecular Weight: 467.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 1
• Exact Mass: 467.085 Da
• Monoisotopic Mass: 467.085 Da
• Topological Polar Surface Area: 30.900 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 576.000
• 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: 2

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