2-methyl-2,4,6-tris(trifluoromethyl)-2H-pyran

• ChemBase ID: 99009
• Molecular Formular: C9H5F9O
• Molecular Mass: 300.1210288
• Monoisotopic Mass: 300.01966876
• SMILES: O1C(C=C(C=C1C(F)(F)F)C(F)(F)F)(C)C(F)(F)F
• Canonical SMILES: FC(C1=CC(=CC(O1)(C)C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H5F9O/c1-6(9(16,17)18)3-4(7(10,11)12)2-5(19-6)8(13,14)15/h2-3H,1H3
• InChIKey: AWCLMRSGMJWGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2,4,6-tris(trifluoromethyl)-2H-pyran
• IUPAC Traditional name: 2-methyl-2,4,6-tris(trifluoromethyl)pyran
• Synonyms: 2-Methyl-2,4,6-tris(trifluoromethyl)-2H-pyran

Database IDs

• CAS Number: 380-94-9
• PubChem SID: 162085311
• PubChem CID: 3013867

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3547363
• LogD (pH = 7.4): 3.3547363
• Log P: 3.3547363
• Molar Refractivity: 47.7038 cm^3
• Polarizability: 16.219934 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant