2-chloro-4,6-bis[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)oxy]-1,3,5-triazine

• ChemBase ID: 140548
• Molecular Formular: C21H12ClF26N3O2
• Molecular Mass: 867.7503632
• Monoisotopic Mass: 867.02028804
• SMILES: C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COc1nc(nc(n1)Cl)OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: Clc1nc(OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)nc(n1)OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: 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
• InChIKey: CBCNBGCPSUHKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-bis[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)oxy]-1,3,5-triazine
• IUPAC Traditional name: 2-chloro-4,6-bis[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)oxy]-1,3,5-triazine
• Synonyms: F26 CDMT; 2-Chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyloxy)-1,3,5-triazine; 2-Chloro-4,6-bis[3-(perfluorohexyl)propyloxy]-1,3,5-triazine; 2-氯-4,6-双(4,4,5,5,6,6,7,7,8,8,9,9,9-十三氟壬氧基)-1,3,5-三嗪; 2-氯-4,6-双[3-(全氟己基)丙氧基]-1,3,5-三嗪

Database IDs

• CAS Number: 916770-15-5
• MDL Number: MFCD09265065
• PubChem SID: 162234792; 24885116
• PubChem CID: 16218247

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 11.420373
• LogD (pH = 7.4): 11.420373
• Log P: 11.420373
• Molar Refractivity: 117.6596 cm^3
• Polarizability: 43.66468 Å^3
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (H-NMR)
• Empirical Formula (Hill Notation): C21H12ClF26N3O2

DETAILS

Sigma Aldrich - 672378

Packaging
1 g in poly bottle
Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.