3-methoxy-5-(trifluoromethyl)phenol

• ChemBase ID: 288530
• Molecular Formular: C8H7F3O2
• Molecular Mass: 192.1351896
• Monoisotopic Mass: 192.03981412
• SMILES: Oc1cc(C(F)(F)F)cc(OC)c1
• Canonical SMILES: COc1cc(O)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F3O2/c1-13-7-3-5(8(9,10)11)2-6(12)4-7/h2-4,12H,1H3
• InChIKey: DFOFNISQFZKBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(trifluoromethyl)phenol
• IUPAC Traditional name: 3-methoxy-5-(trifluoromethyl)phenol
• Synonyms: 3-Methoxy-5-trifluoromethyl-phenol

Database IDs

• CAS Number: 349-56-4
• MDL Number: MFCD09025418
• PubChem SID: 180674061
• PubChem CID: 22571708

CALCULATED PROPERTIES

• Acid pKa: 9.056591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3897378
• LogD (pH = 7.4): 2.380448
• Log P: 2.3898578
• Molar Refractivity: 40.4758 cm^3
• Polarizability: 14.762225 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%