[5-(trifluoromethyl)furan-2-yl]methanol

• ChemBase ID: 94946
• Molecular Formular: C6H5F3O2
• Molecular Mass: 166.0979096
• Monoisotopic Mass: 166.02416406
• SMILES: o1c(ccc1CO)C(F)(F)F
• Canonical SMILES: OCc1ccc(o1)C(F)(F)F
• InChI: InChI=1S/C6H5F3O2/c7-6(8,9)5-2-1-4(3-10)11-5/h1-2,10H,3H2
• InChIKey: AISZOOJCHSJDOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(trifluoromethyl)furan-2-yl]methanol
• Synonyms: [5-(Trifluoromethyl)fur-2-yl]methanol; 5-(Trifluoromethyl)furfuryl alcohol; 2-(Hydroxymethyl)-5-(trifluoromethyl)furan 97%; [5-(trifluoromethyl)-2-furyl]methanol

Database IDs

• CAS Number: 65865-28-3
• MDL Number: MFCD08060542
• PubChem SID: 162081598
• PubChem CID: 7537667

CALCULATED PROPERTIES

• Acid pKa: 13.671873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0639923
• LogD (pH = 7.4): 1.063992
• Log P: 1.0639923
• Molar Refractivity: 31.116 cm^3
• Polarizability: 11.202789 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful

Product Information

• Purity: 97%