2-methyl-4-(trifluoromethoxy)phenol

• ChemBase ID: 100352
• Molecular Formular: C8H7F3O2
• Molecular Mass: 192.1351896
• Monoisotopic Mass: 192.03981412
• SMILES: Oc1c(cc(cc1)OC(F)(F)F)C
• Canonical SMILES: Oc1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C8H7F3O2/c1-5-4-6(2-3-7(5)12)13-8(9,10)11/h2-4,12H,1H3
• InChIKey: QMIXWHAIFDQEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethoxy)phenol
• IUPAC Traditional name: 2-methyl-4-(trifluoromethoxy)phenol
• Synonyms: 2-methyl-4-(trifluoromethoxy)phenol

Database IDs

• MDL Number: MFCD04972927
• PubChem SID: 162086913
• PubChem CID: 2783321

CALCULATED PROPERTIES

• Acid pKa: 9.987049
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6141994
• LogD (pH = 7.4): 3.613097
• Log P: 3.6142135
• Molar Refractivity: 36.1504 cm^3
• Polarizability: 14.713359 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant