2-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol

• ChemBase ID: 29884
• Molecular Formular: C10H10F4O
• Molecular Mass: 222.1794128
• Monoisotopic Mass: 222.06677782
• SMILES: CC(C)(O)c1cc(c(cc1)F)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)C(O)(C)C
• InChI: InChI=1S/C10H10F4O/c1-9(2,15)6-3-4-8(11)7(5-6)10(12,13)14/h3-5,15H,1-2H3
• InChIKey: QQNITPNLHMKSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
• IUPAC Traditional name: 2-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
• Synonyms: 2-[4-Fluoro-3-(trifluoromethyl)phenyl]propan-2-ol

Database IDs

• MDL Number: MFCD11226509
• PubChem SID: 160993191
• PubChem CID: 37859581

CALCULATED PROPERTIES

• Acid pKa: 14.491037
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.923598
• LogD (pH = 7.4): 2.923598
• Log P: 2.923598
• Molar Refractivity: 48.121 cm^3
• Polarizability: 17.45102 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%