1,1,1-trifluoropent-4-en-2-ol

• ChemBase ID: 93654
• Molecular Formular: C5H7F3O
• Molecular Mass: 140.1036896
• Monoisotopic Mass: 140.0448995
• SMILES: FC(C(CC=C)O)(F)F
• Canonical SMILES: C=CCC(C(F)(F)F)O
• InChI: InChI=1S/C5H7F3O/c1-2-3-4(9)5(6,7)8/h2,4,9H,1,3H2
• InChIKey: LWFLVOBZYLXRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoropent-4-en-2-ol
• IUPAC Traditional name: 1,1,1-trifluoropent-4-en-2-ol
• Synonyms: 5,5,5-Trifluoropent-1-en-4-ol 97%

Database IDs

• CAS Number: 77342-37-1
• MDL Number: MFCD07784256
• PubChem SID: 162080339
• PubChem CID: 10909642

CALCULATED PROPERTIES

• Acid pKa: 11.352192
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5161966
• LogD (pH = 7.4): 1.5161488
• Log P: 1.5161973
• Molar Refractivity: 27.2993 cm^3
• Polarizability: 9.882794 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-101°C

Safety Information

• Storage Warning: Flammable