3,4,4-trifluorobut-3-en-1-ol

• ChemBase ID: 93542
• Molecular Formular: C4H5F3O
• Molecular Mass: 126.0771096
• Monoisotopic Mass: 126.02924944
• SMILES: FC(=C(CCO)F)F
• Canonical SMILES: OCCC(=C(F)F)F
• InChI: InChI=1S/C4H5F3O/c5-3(1-2-8)4(6)7/h8H,1-2H2
• InChIKey: PCYKQGRAPGQQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4-trifluorobut-3-en-1-ol
• IUPAC Traditional name: 3,4,4-trifluorobut-3-en-1-ol
• Synonyms: 1,1,2-Trifluorobut-1-en-4-ol; 4-Hydroxy-1,1,2-trifluorobut-1-ene; 3,4,4-Trifluorobut-3-en-1-ol 97%

Database IDs

• CAS Number: 97168-13-3
• MDL Number: MFCD07784254
• PubChem SID: 162080227
• PubChem CID: 11768573

CALCULATED PROPERTIES

• Acid pKa: 15.829813
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.22720274
• LogD (pH = 7.4): 0.22720274
• Log P: 0.22720274
• Molar Refractivity: 33.5468 cm^3
• Polarizability: 8.156804 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93°C

Safety Information

• Storage Warning: Flammable/Irritant