1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol

• ChemBase ID: 282888
• Molecular Formular: C5H9F3O2
• Molecular Mass: 158.1189696
• Monoisotopic Mass: 158.05546419
• SMILES: C(C(O)(COC)C)(F)(F)F
• Canonical SMILES: COCC(C(F)(F)F)(O)C
• InChI: InChI=1S/C5H9F3O2/c1-4(9,3-10-2)5(6,7)8/h9H,3H2,1-2H3
• InChIKey: NGQTWZJGHHRILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16788623
• PubChem SID: 180668419
• PubChem CID: 20776568

CALCULATED PROPERTIES

• Acid pKa: 10.66645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72988445
• LogD (pH = 7.4): 0.7296525
• Log P: 0.7298874
• Molar Refractivity: 29.0633 cm^3
• Polarizability: 10.957489 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%