2-Chloro-4,6-bis[3-(perfluorohexyl)propyloxy]-1,3,5-triazine - ≥95% , CAS No.916770-15-5

CAS: 916770-15-5 Cat. No.: C336744 Molecular Weight: 867.75 EC Number: 623-391-5

GRADE & PURITY ≥95%

Synonyms

2-Chloro-4,6-bis[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)oxy]-1,3,5-triazine | F26 CDMT | 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)-1,3,5-triazine | 2-Chloro-4,6-bis(3-(perfluorohexyl)propyloxy)-1,3,5-triazine,98% H-nmr | 2-Chl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Chloro-4, 6-bis[(4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9-tridecafluorononyl)oxy]-1, 3, 5-triazine | F26 CDMT | 2-chloro-4, 6-bis(4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9-tridecafluorononoxy)-1, 3, 5-triazine | 2-Chloro-4, 6-bis(3-(perfluorohexyl)propyloxy)-1, 3, 5-triazine, 98% H-nmr | 2-Chl

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488199295
• Canonical Smiles: C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC1=NC(=NC(=N1)Cl)OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• IUPAC Name: 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)-1,3,5-triazine
• InChIKey: CBCNBGCPSUHKHN-UHFFFAOYSA-N
• INCHI: 1S/C21H12ClF26N3O2/c22-7-49-8(52-5-1-3-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(43,44)45)51-9(50-7)53-6-2-4-11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)21(46,47)48/h1-6H2
• Isomeric SMILES: C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC1=NC(=NC(=N1)Cl)OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Molecular Weight: 867.75
• Reaxy-Rn: 28792357
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28792357&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass 1,3,5-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: 1,3,5-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkoxy-S-triazines
• Alternative Parents: Chloro-s-triazines Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkoxy-s-triazine - Alkyl aryl ether - Chloro-s-triazine - Halo-s-triazine - Aryl chloride - Aryl halide - Heteroaromatic compound - Ether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkoxy-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with an alkoxy 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

• Boil Point(°C): ~453.5° C at 760 mmHg (Predicted)
• Melt Point(°C): 89.5-91ºC
• Molecular Weight: 867.700 g/mol
• XLogP3: 11.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 31
• Rotatable Bond Count: 18
• Exact Mass: 867.02 Da
• Monoisotopic Mass: 867.02 Da
• Topological Polar Surface Area: 57.100 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1130.000
• 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