2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxirane

• ChemBase ID: 9018
• Molecular Formular: C7H5F9O
• Molecular Mass: 276.0996288
• Monoisotopic Mass: 276.01966876
• SMILES: C(C(C(C(CC1OC1)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(CC1OC1)F
• InChI: InChI=1S/C7H5F9O/c8-4(9,1-3-2-17-3)5(10,11)6(12,13)7(14,15)16/h3H,1-2H2
• InChIKey: WUKHWLIEBSRTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxirane
• IUPAC Traditional name: 2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxirane
• Synonyms: 3-(Perfluoro-n-butyl)-1,2-propenoxide; 4,4,5,5,6,6,7,7,7-Nonafluoro-1,2-epoxyheptane; 3-(Nonafluoro-n-butyl)-1,2-propenoxide

Database IDs

• CAS Number: 81190-28-5
• MDL Number: MFCD00236085
• PubChem SID: 160972325
• PubChem CID: 2775819

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3401191
• LogD (pH = 7.4): 3.3401191
• Log P: 3.3401191
• Molar Refractivity: 34.6196 cm^3
• Polarizability: 13.425637 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52°C/41mm
• Density: 1.545
• Refractive Index: 1.318

Safety Information

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

Product Information

• Purity: 97%