3,3,4,4,5,5,5-heptafluoropentan-1-ol

• ChemBase ID: 98376
• Molecular Formular: C5H5F7O
• Molecular Mass: 214.0814224
• Monoisotopic Mass: 214.02286232
• SMILES: OCCC(F)(F)C(F)(F)C(F)(F)F
• Canonical SMILES: OCCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H5F7O/c6-3(7,1-2-13)4(8,9)5(10,11)12/h13H,1-2H2
• InChIKey: ROTSWXZIBBJEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,5-heptafluoropentan-1-ol
• IUPAC Traditional name: 3,3,4,4,5,5,5-heptafluoropentan-1-ol
• Synonyms: 1,1,1,2,2,3,3-Heptafluoro-5-hydroxypentane; 3,3,4,4,5,5,5-Heptafluoropentan-1-ol

Database IDs

• CAS Number: 755-40-8
• MDL Number: MFCD04039292
• PubChem SID: 162084814
• PubChem CID: 2782534

CALCULATED PROPERTIES

• Acid pKa: 15.763675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1081078
• LogD (pH = 7.4): 2.1081078
• Log P: 2.1081078
• Molar Refractivity: 27.4992 cm^3
• Polarizability: 10.447007 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117°C/630mm
• Density: 1.506
• Refractive Index: 1.3151

Safety Information

• Storage Warning: Flammable/Harmful/Irritant