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

• ChemBase ID: 7776
• Molecular Formular: C12F21N3
• Molecular Mass: 585.1149672
• Monoisotopic Mass: 584.97568964
• SMILES: n1c(nc(nc1C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(c1nc(nc(n1)C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C12F21N3/c13-4(14,7(19,20)10(25,26)27)1-34-2(5(15,16)8(21,22)11(28,29)30)36-3(35-1)6(17,18)9(23,24)12(31,32)33
• InChIKey: KXQUYHRRCVECPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(heptafluoropropyl)-1,3,5-triazine
• IUPAC Traditional name: tris(heptafluoropropyl)-1,3,5-triazine
• Synonyms: 2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine; 2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine, Mass Spec Std.; Tris(heptafluoropropyl)-s-triazine; 2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine; 2,4,6-三(七氟丙基)-1,3,5-三嗪, 质谱标准.; 2,4,6-三(七氟丙基)-1,3,5-三嗪

Database IDs

• CAS Number: 915-76-4
• EC Number: 213-023-8
• MDL Number: MFCD00042438
• Beilstein Number: 381010
• PubChem SID: 160971083; 24889842
• PubChem CID: 70185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.205728
• LogD (pH = 7.4): 9.205728
• Log P: 9.205728
• Molar Refractivity: 67.4334 cm^3
• Polarizability: 24.693481 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~25 °C
• Boiling Point: 164-165 °C(lit.); 165°C; 165°C
• Flash Point: none°C
• Density: 1.71; 1.716; 1.716 g/mL at 25 °C(lit.)
• Refractive Index: 1.3080; 1.3095; n20/D 1.311(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20
• Safety Statements: 23-24/25
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC)
• Grade: analytical standard, for mass spectrometry
• Empirical Formula (Hill Notation): C12F21N3

DETAILS

Apollo Scientific Ltd - PC7890

Mass Spectrometry standard

Sigma Aldrich - 93332

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