prop-2-en-1-yl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

• ChemBase ID: 8262
• Molecular Formular: C8H5F9O2
• Molecular Mass: 304.1097288
• Monoisotopic Mass: 304.01458338
• SMILES: O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)OCC=C
• Canonical SMILES: C=CCOC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H5F9O2/c1-2-3-19-4(18)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H,1,3H2
• InChIKey: OUJAXDQRZMGUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
• IUPAC Traditional name: prop-2-en-1-yl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
• Synonyms: Allyl perfluoropentanoate 97%; Allyl perfluoropentanoate

Database IDs

• CAS Number: 84145-17-5
• MDL Number: MFCD00077447
• PubChem SID: 160971569
• PubChem CID: 2735874

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8880548
• LogD (pH = 7.4): 3.8880548
• Log P: 3.8880548
• Molar Refractivity: 41.5897 cm^3
• Polarizability: 15.71856 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69°C/90mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%