1-[(heptadecafluorooctyl)oxy]-3-methylbenzene

• ChemBase ID: 100431
• Molecular Formular: C15H7F17O
• Molecular Mass: 526.1883344
• Monoisotopic Mass: 526.02254458
• SMILES: FC(C(C(C(C(C(C(C(Oc1cccc(c1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: Cc1cccc(c1)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C15H7F17O/c1-6-3-2-4-7(5-6)33-15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h2-5H,1H3
• InChIKey: LRDCUNHVBPESFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(heptadecafluorooctyl)oxy]-3-methylbenzene
• IUPAC Traditional name: 1-[(heptadecafluorooctyl)oxy]-3-methylbenzene
• Synonyms: 3-(Perfluorooctyloxy)toluene

Database IDs

• MDL Number: MFCD01075269
• PubChem SID: 162086392
• PubChem CID: 2776326

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.336087
• LogD (pH = 7.4): 8.336087
• Log P: 8.336087
• Molar Refractivity: 71.5856 cm^3
• Polarizability: 26.692509 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant