3-(trifluoromethyl)oxolan-3-ol

• ChemBase ID: 282579
• Molecular Formular: C5H7F3O2
• Molecular Mass: 156.1030896
• Monoisotopic Mass: 156.03981412
• SMILES: C(C1(CCOC1)O)(F)(F)F
• Canonical SMILES: OC1(COCC1)C(F)(F)F
• InChI: InChI=1S/C5H7F3O2/c6-5(7,8)4(9)1-2-10-3-4/h9H,1-3H2
• InChIKey: NVLSAHOBEPICNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)oxolan-3-ol
• IUPAC Traditional name: 3-(trifluoromethyl)oxolan-3-ol
• Synonyms: 3-(trifluoromethyl)oxolan-3-ol

Database IDs

• MDL Number: MFCD18333905
• PubChem SID: 180668110
• PubChem CID: 50990625

CALCULATED PROPERTIES

• Acid pKa: 10.441082
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26150927
• LogD (pH = 7.4): 0.26111972
• Log P: 0.26151425
• Molar Refractivity: 27.2111 cm^3
• Polarizability: 10.309927 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.262

Product Information

• Purity: 95%