1,1,1-trifluoro-3-methoxypropan-2-ol

• ChemBase ID: 242505
• Molecular Formular: C4H7F3O2
• Molecular Mass: 144.0923896
• Monoisotopic Mass: 144.03981412
• SMILES: C(C(O)COC)(F)(F)F
• Canonical SMILES: COCC(C(F)(F)F)O
• InChI: InChI=1S/C4H7F3O2/c1-9-2-3(8)4(5,6)7/h3,8H,2H2,1H3
• InChIKey: SLSXKESHZUSAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-methoxypropan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-methoxypropan-2-ol
• Synonyms: 1,1,1-trifluoro-3-methoxypropan-2-ol

Database IDs

• MDL Number: MFCD16615901
• PubChem SID: 164298415
• PubChem CID: 22913480

CALCULATED PROPERTIES

• Acid pKa: 10.653996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44930768
• LogD (pH = 7.4): 0.44906905
• Log P: 0.44931072
• Molar Refractivity: 24.4251 cm^3
• Polarizability: 9.227516 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.317

Product Information

• Purity: 95%