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

• ChemBase ID: 99859
• Molecular Formular: C24F45N3
• Molecular Mass: 1185.205044
• Monoisotopic Mass: 1184.93736692
• SMILES: n1c(nc(nc1C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1nc(nc(n1)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C24F45N3/c25-4(26,7(31,32)10(37,38)13(43,44)16(49,50)19(55,56)22(61,62)63)1-70-2(5(27,28)8(33,34)11(39,40)14(45,46)17(51,52)20(57,58)23(64,65)66)72-3(71-1)6(29,30)9(35,36)12(41,42)15(47,48)18(53,54)21(59,60)24(67,68)69
• InChIKey: BFAUAMWYFFXWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(pentadecafluoroheptyl)-1,3,5-triazine
• IUPAC Traditional name: tris(pentadecafluoroheptyl)-1,3,5-triazine
• Synonyms: Tris(perfluoroheptyl)-1,3,5-triazine; 2,4,6-Tris(perfluoroheptyl)-1,3,5-triazine, Mass Spec Std; 2,4,6-Tris(perfluoroheptyl)-1,3,5-triazine; 2,4,6-Tris(pentadecafluoroheptyl)-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(十五氟庚基)-1,3,5-三嗪; 2,4,6-三(全氟庚基)-1,3,5-三嗪

Database IDs

• CAS Number: 21674-38-4
• EC Number: 244-521-3
• MDL Number: MFCD00042439
• Beilstein Number: 741791
• PubChem SID: 162086106; 24862027
• PubChem CID: 550641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 18.371002
• LogD (pH = 7.4): 18.371002
• Log P: 18.371002
• Molar Refractivity: 123.4494 cm^3
• Polarizability: 47.686954 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 26-29 °C(lit.); 29-31°C; 30°C
• Boiling Point: 150°C/1.5mm; 150°C/1.5mm
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, 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%
• Empirical Formula (Hill Notation): C24F45N3

DETAILS

Apollo Scientific Ltd - PC7910

Mass Spectrometry standard

Sigma Aldrich - 358797

Packaging
100 mg in glass bottle