3,3,4,4,4-pentafluorobutan-1-ol

• ChemBase ID: 12053
• Molecular Formular: C4H5F5O
• Molecular Mass: 164.073916
• Monoisotopic Mass: 164.02605588
• SMILES: C(CC(C(F)(F)F)(F)F)O
• Canonical SMILES: OCCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C4H5F5O/c5-3(6,1-2-10)4(7,8)9/h10H,1-2H2
• InChIKey: JPMHUDBOKDBBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,4-pentafluorobutan-1-ol
• IUPAC Traditional name: 3,3,4,4,4-pentafluorobutan-1-ol
• Synonyms: 3,3,4,4,4-Pentafluorobutanol-1; 3,3,4,4,4-Pentafluorobutan-1-ol 97%

Database IDs

• CAS Number: 54949-74-5
• MDL Number: MFCD03424479
• PubChem SID: 160975360
• PubChem CID: 108644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.407465
• LogD (pH = 7.4): 1.407465
• Log P: 1.407465
• Molar Refractivity: 22.8312 cm^3
• Polarizability: 8.559046 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.758168

PROPERTIES

Physical Property

• Boiling Point: 83-85°C
• Refractive Index: 1.315; 1.3150

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• TSCA Listed: false

Product Information

• Purity: 97%