5,5,6,6,6-pentafluorohexan-1-ol

• ChemBase ID: 15277
• Molecular Formular: C6H9F5O
• Molecular Mass: 192.127076
• Monoisotopic Mass: 192.05735601
• SMILES: C(CCCC(C(F)(F)F)(F)F)O
• Canonical SMILES: OCCCCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C6H9F5O/c7-5(8,6(9,10)11)3-1-2-4-12/h12H,1-4H2
• InChIKey: UEKOJSYLWJADHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6,6,6-pentafluorohexan-1-ol
• IUPAC Traditional name: 5,5,6,6,6-pentafluorohexan-1-ol
• Synonyms: 5,5,6,6,6-Pentafluorohexan-1-ol

Database IDs

• CAS Number: 58556-45-9
• MDL Number: MFCD06248629
• PubChem SID: 160978584
• PubChem CID: 2769663

CALCULATED PROPERTIES

• Acid pKa: 16.843815
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9303515
• LogD (pH = 7.4): 1.9303515
• Log P: 1.9303515
• Molar Refractivity: 32.6008 cm^3
• Polarizability: 11.921338 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%