3-(2,2,2-trifluoroethoxy)propan-1-ol

• ChemBase ID: 263109
• Molecular Formular: C5H9F3O2
• Molecular Mass: 158.1189696
• Monoisotopic Mass: 158.05546419
• SMILES: C(F)(F)(F)COCCCO
• Canonical SMILES: OCCCOCC(F)(F)F
• InChI: InChI=1S/C5H9F3O2/c6-5(7,8)4-10-3-1-2-9/h9H,1-4H2
• InChIKey: RARMGHAEERVMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethoxy)propan-1-ol
• IUPAC Traditional name: 3-(2,2,2-trifluoroethoxy)propan-1-ol
• Synonyms: 3-(2,2,2-trifluoroethoxy)propan-1-ol

Database IDs

• MDL Number: MFCD14650970
• PubChem SID: 164319019
• PubChem CID: 54592522

CALCULATED PROPERTIES

• Acid pKa: 15.899701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4495034
• LogD (pH = 7.4): 0.4495034
• Log P: 0.4495034
• Molar Refractivity: 29.6203 cm^3
• Polarizability: 10.957333 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.368

Product Information

• Purity: 95%