3-[(heptafluoropropan-2-yl)oxy]prop-1-ene

• ChemBase ID: 11804
• Molecular Formular: C6H5F7O
• Molecular Mass: 226.0921224
• Monoisotopic Mass: 226.02286232
• SMILES: O(C(C(F)(F)F)(C(F)(F)F)F)CC=C
• Canonical SMILES: C=CCOC(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6H5F7O/c1-2-3-14-4(7,5(8,9)10)6(11,12)13/h2H,1,3H2
• InChIKey: FXUHCQHWDACOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(heptafluoropropan-2-yl)oxy]prop-1-ene
• IUPAC Traditional name: 3-[(heptafluoropropan-2-yl)oxy]prop-1-ene
• Synonyms: Allyl heptafluoroisopropyl ether

Database IDs

• CAS Number: 15242-17-8
• MDL Number: MFCD00042148
• PubChem SID: 160975111
• PubChem CID: 2735866

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3964057
• LogD (pH = 7.4): 3.3964057
• Log P: 3.3964057
• Molar Refractivity: 32.832 cm^3
• Polarizability: 11.889144 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64-65°C
• Refractive Index: 1.3008; 1.301

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE; Irritant/Flammable
• TSCA Listed: false

Product Information

• Purity: 98%