3,3,4,4,4-pentafluorobutan-2-ol

• ChemBase ID: 9600
• Molecular Formular: C4H5F5O
• Molecular Mass: 164.073916
• Monoisotopic Mass: 164.02605588
• SMILES: OC(C)C(C(F)(F)F)(F)F
• Canonical SMILES: CC(C(C(F)(F)F)(F)F)O
• InChI: InChI=1S/C4H5F5O/c1-2(10)3(5,6)4(7,8)9/h2,10H,1H3
• InChIKey: BUGIAHXXBFVPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,4-pentafluorobutan-2-ol
• IUPAC Traditional name: pentafluorobutanol-2
• Synonyms: 3,3,4,4,4-Pentafluorobutanol-2; 1,1,1,2,2-Pentafluorobutan-3-ol 97%

Database IDs

• CAS Number: 374-40-3
• MDL Number: MFCD00042432
• PubChem SID: 160972907
• PubChem CID: 78991

CALCULATED PROPERTIES

• Acid pKa: 12.522134
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5537369
• LogD (pH = 7.4): 1.5537336
• Log P: 1.5537369
• Molar Refractivity: 22.7982 cm^3
• Polarizability: 8.55946 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-85°C
• Density: 1.406
• Refractive Index: 1.315

Safety Information

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

Product Information

• Purity: 95%