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

• ChemBase ID: 99834
• Molecular Formular: C6Cl3F6N3
• Molecular Mass: 334.4337192
• Monoisotopic Mass: 332.90619938
• SMILES: n1c(nc(nc1C(Cl)(F)F)C(F)(F)Cl)C(Cl)(F)F
• Canonical SMILES: FC(c1nc(nc(n1)C(Cl)(F)F)C(Cl)(F)F)(Cl)F
• InChI: InChI=1S/C6Cl3F6N3/c7-4(10,11)1-16-2(5(8,12)13)18-3(17-1)6(9,14)15
• InChIKey: MYPGWKSSWURUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(chlorodifluoromethyl)-1,3,5-triazine
• IUPAC Traditional name: tris(chlorodifluoromethyl)-1,3,5-triazine
• Synonyms: Tris(chlorodifluoromethyl)-1,3,5-triazine 97%

Database IDs

• CAS Number: 16617-00-8
• MDL Number: MFCD00041470
• PubChem SID: 162086081
• PubChem CID: 2778033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2667656
• LogD (pH = 7.4): 5.2667656
• Log P: 5.2667656
• Molar Refractivity: 53.9298 cm^3
• Polarizability: 18.866522 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 84°C/35mm
• Refractive Index: 1.414

Safety Information

• Storage Warning: Irritant