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

• ChemBase ID: 97294
• Molecular Formular: C6H3F6N3
• Molecular Mass: 231.0985392
• Monoisotopic Mass: 231.02311643
• SMILES: n1c(nc(nc1C(F)F)C(F)F)C(F)F
• Canonical SMILES: FC(c1nc(nc(n1)C(F)F)C(F)F)F
• InChI: InChI=1S/C6H3F6N3/c7-1(8)4-13-5(2(9)10)15-6(14-4)3(11)12/h1-3H
• InChIKey: MVQIQWCWIMQVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(difluoromethyl)-1,3,5-triazine
• IUPAC Traditional name: tris(difluoromethyl)-1,3,5-triazine
• Synonyms: 2,4,6-Tris(difluoromethyl)-1,3,5-triazine 97%

Database IDs

• CAS Number: 369-22-2
• MDL Number: MFCD08059507
• PubChem SID: 162083905
• PubChem CID: 15648511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2672057
• LogD (pH = 7.4): 2.2672057
• Log P: 2.2672057
• Molar Refractivity: 36.8112 cm^3
• Polarizability: 12.863043 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-34°C
• Boiling Point: 72-73°C/20mm
• Density: 1.597
• Refractive Index: 1.4

Safety Information

• Storage Warning: Irritant