4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol

• ChemBase ID: 237604
• Molecular Formular: C9H9F3O2
• Molecular Mass: 206.1617696
• Monoisotopic Mass: 206.05546419
• SMILES: C(C(c1ccc(cc1)O)(O)C)(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)(c1ccc(cc1)O)O
• InChI: InChI=1S/C9H9F3O2/c1-8(14,9(10,11)12)6-2-4-7(13)5-3-6/h2-5,13-14H,1H3
• InChIKey: WNKAWMMGLNHYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
• IUPAC Traditional name: 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
• Synonyms: 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol

Database IDs

• MDL Number: MFCD16068012
• PubChem SID: 164293514
• PubChem CID: 54439946

CALCULATED PROPERTIES

• Acid pKa: 9.441525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1977212
• LogD (pH = 7.4): 2.1938627
• Log P: 2.1977706
• Molar Refractivity: 44.6133 cm^3
• Polarizability: 16.505339 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%