tris(pentafluoroethyl)-1,3,5-triazine

• ChemBase ID: 7774
• Molecular Formular: C9F15N3
• Molecular Mass: 435.092448
• Monoisotopic Mass: 434.98527032
• SMILES: n1c(C(F)(F)C(F)(F)F)nc(C(C(F)(F)F)(F)F)nc1C(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(c1nc(nc(n1)C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F)F
• InChI: InChI=1S/C9F15N3/c10-4(11,7(16,17)18)1-25-2(5(12,13)8(19,20)21)27-3(26-1)6(14,15)9(22,23)24
• InChIKey: MQBPAXAOMVELQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(pentafluoroethyl)-1,3,5-triazine
• IUPAC Traditional name: tris(pentafluoroethyl)-1,3,5-triazine
• Synonyms: Tris(pentafluoroethyl)-1,3,5-triazine; Tris(pentafluoroethyl)-s-triazine; 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine; 2,4,6-三(五氟乙基)均三嗪

Database IDs

• CAS Number: 858-46-8
• EC Number: 212-724-6
• MDL Number: MFCD00042437
• Beilstein Number: 371291
• PubChem SID: 24889870; 160971081
• PubChem CID: 70072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.9144087
• LogD (pH = 7.4): 6.9144087
• Log P: 6.9144087
• Molar Refractivity: 53.4294 cm^3
• Polarizability: 18.955322 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 121-122°C; 122°C
• Density: 1.65; 1.665 g/mL at 20 °C(lit.)
• Refractive Index: 1.3131; 1.3155; n20/D 1.312

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20
• Safety Statements: 23-24/25
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (NMR)
• Grade: analytical standard, for mass spectrometry
• Empirical Formula (Hill Notation): C9F15N3

DETAILS

Apollo Scientific Ltd - PC7900

Mass Spectrometry standard

Sigma Aldrich - 93383

Other Notes
Chemical mass marker for negative ion chemical ionization mass spectrometry1