4-(2,2,2-trifluoro-1-hydroxyethyl)phenol

• ChemBase ID: 797299
• Molecular Formular: C8H7F3O2
• Molecular Mass: 192.1351896
• Monoisotopic Mass: 192.03981412
• SMILES: c1(ccc(cc1)C(C(F)(F)F)O)O
• Canonical SMILES: OC(C(F)(F)F)c1ccc(cc1)O
• InChI: InChI=1S/C8H7F3O2/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4,7,12-13H
• InChIKey: KRFOXHSAQXFOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoro-1-hydroxyethyl)phenol
• IUPAC Traditional name: 4-(2,2,2-trifluoro-1-hydroxyethyl)phenol
• Synonyms: 4-(2,2,2-Trifluoro-1-hydroxyethyl)phenol

Database IDs

• CAS Number: 246245-20-5

CALCULATED PROPERTIES

• Acid pKa: 9.444682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.917145
• LogD (pH = 7.4): 1.9133141
• Log P: 1.917194
• Molar Refractivity: 39.9751 cm^3
• Polarizability: 14.722445 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%