(2,3,5,6-tetrafluoro-4-methylphenyl)methanol

• ChemBase ID: 94080
• Molecular Formular: C8H6F4O
• Molecular Mass: 194.1262528
• Monoisotopic Mass: 194.03547769
• SMILES: OCc1c(c(c(c(c1F)F)C)F)F
• Canonical SMILES: OCc1c(F)c(F)c(c(c1F)F)C
• InChI: InChI=1S/C8H6F4O/c1-3-5(9)7(11)4(2-13)8(12)6(3)10/h13H,2H2,1H3
• InChIKey: PJCSTULKVNHEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5,6-tetrafluoro-4-methylphenyl)methanol
• IUPAC Traditional name: (2,3,5,6-tetrafluoro-4-methylphenyl)methanol
• Synonyms: (2,3,5,6-Tetrafluoro-4-methylphenyl)methanol; 4-Methyl-2,3,5,6-tetrafluorobenzyl alcohol

Database IDs

• CAS Number: 79538-03-7
• MDL Number: MFCD03093260
• PubChem SID: 162080735
• PubChem CID: 2734209

CALCULATED PROPERTIES

• Acid pKa: 13.7938
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2901251
• LogD (pH = 7.4): 2.290125
• Log P: 2.2901251
• Molar Refractivity: 38.7807 cm^3
• Polarizability: 13.764246 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%