1,1,1,2,3,3-hexafluoro-3-methoxypropane

• ChemBase ID: 6505
• Molecular Formular: C4H4F6O
• Molecular Mass: 182.0643792
• Monoisotopic Mass: 182.01663407
• SMILES: C(C(C(OC)(F)F)F)(F)(F)F
• Canonical SMILES: COC(C(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C4H4F6O/c1-11-4(9,10)2(5)3(6,7)8/h2H,1H3
• InChIKey: PKMXTDVNDDDCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3-hexafluoro-3-methoxypropane
• IUPAC Traditional name: 1,1,1,2,3,3-hexafluoro-3-methoxypropane
• Synonyms: 1,1,1,2,3,3-Hexafluoropropyl methyl ether; 1,1,2,3,3,3-Hexafluoropropyl methyl ether 97%

Database IDs

• CAS Number: 382-34-3
• MDL Number: MFCD00041537
• PubChem SID: 160969812
• PubChem CID: 2778364

CALCULATED PROPERTIES

• Acid pKa: 14.992536
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1885412
• LogD (pH = 7.4): 2.1885412
• Log P: 2.1885412
• Molar Refractivity: 23.2981 cm^3
• Polarizability: 8.738154 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53°C
• Density: 1.419
• Refractive Index: 1.283; 1.284

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%