2,2,2-trifluoro-1-(oxolan-2-yl)ethan-1-ol

• ChemBase ID: 243658
• Molecular Formular: C6H9F3O2
• Molecular Mass: 170.1296696
• Monoisotopic Mass: 170.05546419
• SMILES: C(C(C1OCCC1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C6H9F3O2/c7-6(8,9)5(10)4-2-1-3-11-4/h4-5,10H,1-3H2
• InChIKey: VSJZROLQAUFUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(oxolan-2-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(oxolan-2-yl)ethanol
• Synonyms: 2,2,2-trifluoro-1-(oxolan-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD21781488
• PubChem SID: 164299568
• PubChem CID: 66467460

CALCULATED PROPERTIES

• Acid pKa: 10.546157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9148714
• LogD (pH = 7.4): 0.9145655
• Log P: 0.91487527
• Molar Refractivity: 31.6363 cm^3
• Polarizability: 12.049523 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.761

Product Information

• Purity: 95%