3-(difluoromethoxy)-1,1,1,2,2-pentafluoropropane

• ChemBase ID: 8009
• Molecular Formular: C4H3F7O
• Molecular Mass: 200.0548424
• Monoisotopic Mass: 200.00721226
• SMILES: C(C(COC(F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(OCC(C(F)(F)F)(F)F)F
• InChI: InChI=1S/C4H3F7O/c5-2(6)12-1-3(7,8)4(9,10)11/h2H,1H2
• InChIKey: NKEBKUGEYSHGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)-1,1,1,2,2-pentafluoropropane
• IUPAC Traditional name: 3-(difluoromethoxy)-1,1,1,2,2-pentafluoropropane
• Synonyms: Difluoromethyl 2,2,3,3,3-pentafluoropropyl ether; Difluoromethyl 2,2,3,3,3-pentafluoropropyl ether 97%

Database IDs

• CAS Number: 56860-81-2
• MDL Number: MFCD00236116
• PubChem SID: 160971316
• PubChem CID: 92551

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7070467
• LogD (pH = 7.4): 2.7070467
• Log P: 2.7070467
• Molar Refractivity: 23.1395 cm^3
• Polarizability: 8.890142 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46°C
• Density: 1.46; 1.460
• Refractive Index: 1.272; 1.283

Safety Information

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

Product Information

• Purity: 97%