1,1,1,3,3-pentafluoro-3-methoxy-2-(trifluoromethyl)propane

• ChemBase ID: 7019
• Molecular Formular: C5H4F8O
• Molecular Mass: 232.0718856
• Monoisotopic Mass: 232.01344051
• SMILES: C(C(C(F)(F)F)C(OC)(F)F)(F)(F)F
• Canonical SMILES: COC(C(C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C5H4F8O/c1-14-5(12,13)2(3(6,7)8)4(9,10)11/h2H,1H3
• InChIKey: AQHKYFLVHBIQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3-pentafluoro-3-methoxy-2-(trifluoromethyl)propane
• IUPAC Traditional name: 1,1,1,3,3-pentafluoro-3-methoxy-2-(trifluoromethyl)propane
• Synonyms: Methyl 1,1,3,3,3-pentafluoro-2-(trifluoromethyl)-propyl ether; 2-[Difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane; 1,1,1,3,3-Pentafluoro-2-(trifluoromethyl)-4-oxapentane; Methyl 2H-pentafluoro-2-(trifluoromethyl)propyl ether 97%

Database IDs

• CAS Number: 382-26-3
• MDL Number: MFCD00054689
• PubChem SID: 160970326
• PubChem CID: 45459

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.795153
• LogD (pH = 7.4): 2.795153
• Log P: 2.795153
• Molar Refractivity: 29.0352 cm^3
• Polarizability: 10.646197 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-74°C
• Density: 1.493
• Refractive Index: 1.283; 1.284

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%