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

• ChemBase ID: 99861
• Molecular Formular: C30F57N3
• Molecular Mass: 1485.2500824
• Monoisotopic Mass: 1484.91820556
• SMILES: n1c(nc(nc1C(F)(F)C(C(C(F)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1nc(nc(n1)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C30F57N3/c31-4(32,7(37,38)10(43,44)13(49,50)16(55,56)19(61,62)22(67,68)25(73,74)28(79,80)81)1-88-2(5(33,34)8(39,40)11(45,46)14(51,52)17(57,58)20(63,64)23(69,70)26(75,76)29(82,83)84)90-3(89-1)6(35,36)9(41,42)12(47,48)15(53,54)18(59,60)21(65,66)24(71,72)27(77,78)30(85,86)87
• InChIKey: RTAZGRONMASOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57101-59-4
• EC Number: 260-560-9
• MDL Number: MFCD00042440
• PubChem SID: 162086108
• PubChem CID: 636356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 22.953638
• LogD (pH = 7.4): 22.953638
• Log P: 22.953638
• Molar Refractivity: 151.4574 cm^3
• Polarizability: 59.1912 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 82-84°C; 82-84°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

DETAILS

Apollo Scientific Ltd - PC7912

Mass Spectrometry standard