4,5,5-trifluoropent-4-en-1-ol

• ChemBase ID: 12172
• Molecular Formular: C5H7F3O
• Molecular Mass: 140.1036896
• Monoisotopic Mass: 140.0448995
• SMILES: C(O)CCC(=C(F)F)F
• Canonical SMILES: OCCCC(=C(F)F)F
• InChI: InChI=1S/C5H7F3O/c6-4(5(7)8)2-1-3-9/h9H,1-3H2
• InChIKey: FQJKNDRBOYATRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5-trifluoropent-4-en-1-ol
• IUPAC Traditional name: 4,5,5-trifluoropent-4-en-1-ol
• Synonyms: 4,5,5-Trifluoropent-4-en-1-ol; 5-Hydroxy-1,1,2-trifluoropent-1-ene; 4,5,5-Trifluoropent-4-en-1-ol 95%

Database IDs

• CAS Number: 109993-33-1
• MDL Number: MFCD00156073
• PubChem SID: 160975479
• PubChem CID: 2777933

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.7445654
• Log P: 0.7445654
• Molar Refractivity: 38.1914 cm^3
• Polarizability: 9.89533 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.958965
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7445654

PROPERTIES

Physical Property

• Boiling Point: 48°C/10mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%