2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 282890
• Molecular Formular: C9H6F6O
• Molecular Mass: 244.1337592
• Monoisotopic Mass: 244.03228413
• SMILES: C(c1c(C(C(F)(F)F)O)cccc1)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H6F6O/c10-8(11,12)6-4-2-1-3-5(6)7(16)9(13,14)15/h1-4,7,16H
• InChIKey: BZYSZNZQTSWKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethanol
• Synonyms: 2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD16067926
• PubChem SID: 180668421
• PubChem CID: 61644993

CALCULATED PROPERTIES

• Acid pKa: 10.57105
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0986042
• LogD (pH = 7.4): 3.0983152
• Log P: 3.0986078
• Molar Refractivity: 43.9679 cm^3
• Polarizability: 15.685646 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.76

Product Information

• Purity: 95%