[3-fluoro-2-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 7101
• Molecular Formular: C8H6F4O
• Molecular Mass: 194.1262528
• Monoisotopic Mass: 194.03547769
• SMILES: c1cc(c(c(c1)CO)C(F)(F)F)F
• Canonical SMILES: OCc1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C8H6F4O/c9-6-3-1-2-5(4-13)7(6)8(10,11)12/h1-3,13H,4H2
• InChIKey: WDLGIHLFVHJXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-2-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [3-fluoro-2-(trifluoromethyl)phenyl]methanol
• Synonyms: 3-Fluoro-2-(trifluoromethyl)benzyl alcohol

Database IDs

• CAS Number: 261951-83-1
• MDL Number: MFCD01631567
• PubChem SID: 160970408
• PubChem CID: 2774788

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2264464
• Log P: 2.2264464
• Molar Refractivity: 39.064 cm^3
• Polarizability: 13.9058895 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.58209
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2264464

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%