2-(2,2,2-trifluoroethoxy)ethan-1-ol

• ChemBase ID: 97521
• Molecular Formular: C4H7F3O2
• Molecular Mass: 144.0923896
• Monoisotopic Mass: 144.03981412
• SMILES: O(CC(F)(F)F)CCO
• Canonical SMILES: OCCOCC(F)(F)F
• InChI: InChI=1S/C4H7F3O2/c5-4(6,7)3-9-2-1-8/h8H,1-3H2
• InChIKey: HRBLSBRWIWIOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)ethanol
• Synonyms: 5,5,5-Trifluoro-3-oxapentan-1-ol; 1-Hydroxy-5,5,5-trifluoro-3-oxapentane; 2-(2,2,2-Trifluoroethoxy)ethan-1-ol 97+%; 2-(2,2,2-trifluoroethoxy)ethan-1-ol

Database IDs

• CAS Number: 2358-54-5
• MDL Number: MFCD00462508
• PubChem SID: 162084128
• PubChem CID: 255854

CALCULATED PROPERTIES

• Molar Refractivity: 24.7549 cm^3
• Polarizability: 9.227428 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.120686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38954365
• LogD (pH = 7.4): 0.38954365
• Log P: 0.38954365

PROPERTIES

Physical Property

• Boiling Point: 84°C/80mm
• Hydrophobicity(logP): 0.047

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%