3,3,4-trifluoro-4-(heptafluoropropoxy)tricyclo[4.2.1.0^{2,5}]non-7-ene

• ChemBase ID: 99169
• Molecular Formular: C12H8F10O
• Molecular Mass: 358.175352
• Monoisotopic Mass: 358.04154708
• SMILES: O(C1(C2C(C3CC2C=C3)C1(F)F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(OC1(F)C2C3C=CC(C2C1(F)F)C3)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H8F10O/c13-8(14)6-4-1-2-5(3-4)7(6)9(8,15)23-12(21,22)10(16,17)11(18,19)20/h1-2,4-7H,3H2
• InChIKey: NGEYGRCDNBGSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4-trifluoro-4-(heptafluoropropoxy)tricyclo[4.2.1.0^{2,5}]non-7-ene
• IUPAC Traditional name: 3,3,4-trifluoro-4-(heptafluoropropoxy)tricyclo[4.2.1.0^{2,5}]non-7-ene
• Synonyms: 4-(Perfluoropropoxy)-3,3,4-trifluorotricyclo[4.2.1.0~2,5~]non-7-ene

Database IDs

• CAS Number: 262617-19-6
• PubChem SID: 162085460
• PubChem CID: 21134703

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.595759
• LogD (pH = 7.4): 4.595759
• Log P: 4.595759
• Molar Refractivity: 55.9253 cm^3
• Polarizability: 20.355137 Å^3
• Polar Surface Area: 9.23 Å^2

PROPERTIES

Physical Property

• Boiling Point: 142-146°C/200mm
• Flash Point: 86°C

Safety Information

• Storage Warning: Irritant