2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethan-1-ol

• ChemBase ID: 253252
• Molecular Formular: C7H7F3O2
• Molecular Mass: 180.1244896
• Monoisotopic Mass: 180.03981412
• SMILES: c1(C(C(F)(F)F)O)oc(cc1)C
• Canonical SMILES: OC(C(F)(F)F)c1ccc(o1)C
• InChI: InChI=1S/C7H7F3O2/c1-4-2-3-5(12-4)6(11)7(8,9)10/h2-3,6,11H,1H3
• InChIKey: LSWBOGKYWKNEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethanol
• Synonyms: 2,2,2-trifluoro-1-(5-methyl-2-furyl)ethanol; 2,2,2-Trifluoro-1-(5-Methylfuran-2-yl)ethanol

Database IDs

• CAS Number: 862158-19-8
• MDL Number: MFCD09040406
• PubChem SID: 164309162
• PubChem CID: 16227720

CALCULATED PROPERTIES

• Acid pKa: 9.821312
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4805466
• LogD (pH = 7.4): 1.478926
• Log P: 1.4805673
• Molar Refractivity: 35.5348 cm^3
• Polarizability: 12.899859 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.847

Product Information

• Purity: 95%; 97%