2-(nonafluorobutyl)oxirane

• ChemBase ID: 100487
• Molecular Formular: C6H3F9O
• Molecular Mass: 262.0730488
• Monoisotopic Mass: 262.0040187
• SMILES: O1CC1C(C(C(F)(F)C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(C1OC1)F
• InChI: InChI=1S/C6H3F9O/c7-3(8,2-1-16-2)4(9,10)5(11,12)6(13,14)15/h2H,1H2
• InChIKey: QHHCBVYZWRKFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(nonafluorobutyl)oxirane
• IUPAC Traditional name: 2-(nonafluorobutyl)oxirane
• Synonyms: 1H,1H,2H-Nonafluoro-1,2-epoxyhexane; Nonafluorobutylepoxide

Database IDs

• CAS Number: 89807-87-4
• MDL Number: MFCD00042341
• PubChem SID: 162086475
• PubChem CID: 2775804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0698159
• LogD (pH = 7.4): 3.0698159
• Log P: 3.0698159
• Molar Refractivity: 30.1678 cm^3
• Polarizability: 11.814087 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52°C/41mm

Safety Information

• Storage Warning: Irritant