(undecafluorocyclohexyl)methanol

• ChemBase ID: 93551
• Molecular Formular: C7H3F11O
• Molecular Mass: 312.0805552
• Monoisotopic Mass: 312.00082514
• SMILES: FC1(C(CO)(C(F)(F)C(F)(F)C(C1(F)F)(F)F)F)F
• Canonical SMILES: OCC1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H3F11O/c8-2(1-19)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12/h19H,1H2
• InChIKey: ZFHKTQUHJNUDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (undecafluorocyclohexyl)methanol
• IUPAC Traditional name: (undecafluorocyclohexyl)methanol
• Synonyms: (Perfluorocyclohexyl)methanol; (Hydroxymethyl)undecafluorocyclohexane; (Hydroxymethyl)perfluorocyclohexane

Database IDs

• CAS Number: 28788-68-3
• MDL Number: MFCD00126873
• PubChem SID: 162080236
• PubChem CID: 2782563

CALCULATED PROPERTIES

• Acid pKa: 13.611304
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.997637
• LogD (pH = 7.4): 2.9976368
• Log P: 2.997637
• Molar Refractivity: 33.7923 cm^3
• Polarizability: 13.667164 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-146°C
• Density: 1.7

Safety Information

• Storage Warning: Irritant