2,2,2-trifluoro-1-(4-methylphenyl)ethan-1-ol

• ChemBase ID: 252255
• Molecular Formular: C9H9F3O
• Molecular Mass: 190.1623696
• Monoisotopic Mass: 190.06054957
• SMILES: C(C(c1ccc(cc1)C)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)c1ccc(cc1)C
• InChI: InChI=1S/C9H9F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8,13H,1H3
• InChIKey: LNYGOJDJKXEXDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-methylphenyl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-methylphenyl)ethanol
• Synonyms: 2,2,2-trifluoro-1-(4-methylphenyl)ethanol

Database IDs

• MDL Number: MFCD00233111
• PubChem SID: 164308165
• PubChem CID: 347204

CALCULATED PROPERTIES

• Acid pKa: 10.804017
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7341785
• LogD (pH = 7.4): 2.7340097
• Log P: 2.7341807
• Molar Refractivity: 43.0354 cm^3
• Polarizability: 15.728691 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.671

Product Information

• Purity: 95%