2,2,3,4,4,5,5,6,6,7,7-undecafluoroheptan-1-ol

• ChemBase ID: 96997
• Molecular Formular: C7H5F11O
• Molecular Mass: 314.0964352
• Monoisotopic Mass: 314.0164752
• SMILES: OCC(C(F)C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)F)(F)F
• InChI: InChI=1S/C7H5F11O/c8-2(4(11,12)1-19)5(13,14)7(17,18)6(15,16)3(9)10/h2-3,19H,1H2
• InChIKey: UFQUKPRALAQKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,4,4,5,5,6,6,7,7-undecafluoroheptan-1-ol
• IUPAC Traditional name: 2,2,3,4,4,5,5,6,6,7,7-undecafluoroheptan-1-ol
• Synonyms: 1H,1H,3H,7H-Perfluoroheptan-1-ol

Database IDs

• CAS Number: 82793-41-7
• MDL Number: MFCD00156092
• PubChem SID: 162083627
• PubChem CID: 2778067

CALCULATED PROPERTIES

• Acid pKa: 12.733051
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0110862
• LogD (pH = 7.4): 3.0110843
• Log P: 3.0110865
• Molar Refractivity: 35.7641 cm^3
• Polarizability: 14.240797 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant