4,4,4-trifluorobut-2-en-1-ol

• ChemBase ID: 8201
• Molecular Formular: C4H5F3O
• Molecular Mass: 126.0771096
• Monoisotopic Mass: 126.02924944
• SMILES: C(=C\C(F)(F)F)/CO
• Canonical SMILES: OC/C=C/C(F)(F)F
• InChI: InChI=1S/C4H5F3O/c5-4(6,7)2-1-3-8/h1-2,8H,3H2/b2-1+
• InChIKey: UUTWQLLIVDODPQ-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobut-2-en-1-ol; (2E)-4,4,4-trifluorobut-2-en-1-ol
• IUPAC Traditional name: 4,4,4-trifluorobut-2-en-1-ol; (2E)-4,4,4-trifluorobut-2-en-1-ol
• Synonyms: 4,4,4-Trifluorobut-2-en-1-ol; 4,4,4-Trifluorocrotyl alcohol 97%; 4,4,4-Trifluorobut-2-en-1-ol

Database IDs

• CAS Number: 674-53-3
• MDL Number: MFCD00077603
• PubChem SID: 160971508
• PubChem CID: 5708769

CALCULATED PROPERTIES

• Acid pKa: 15.595314
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.96373487
• LogD (pH = 7.4): 0.96373487
• Log P: 0.96373487
• Molar Refractivity: 24.03 cm^3
• Polarizability: 8.144987 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118.5°C/630mm
• Refractive Index: 1.3566

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC7291L

Mixture of cis/trans isomers