4-ethoxy-3-(trifluoromethyl)phenol

• ChemBase ID: 297193
• Molecular Formular: C9H9F3O2
• Molecular Mass: 206.1617696
• Monoisotopic Mass: 206.05546419
• SMILES: CCOc1ccc(cc1C(F)(F)F)O
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)O
• InChI: InChI=1S/C9H9F3O2/c1-2-14-8-4-3-6(13)5-7(8)9(10,11)12/h3-5,13H,2H2,1H3
• InChIKey: KTAPXNQLDCIIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-(trifluoromethyl)phenol
• IUPAC Traditional name: 4-ethoxy-3-(trifluoromethyl)phenol
• Synonyms: 4-Ethoxy-3-(trifluoromethyl)phenol

Database IDs

• MDL Number: MFCD13196587
• PubChem SID: 180682724
• PubChem CID: 57361413

CALCULATED PROPERTIES

• Acid pKa: 9.532462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7466257
• LogD (pH = 7.4): 2.7434945
• Log P: 2.7466657
• Molar Refractivity: 45.2244 cm^3
• Polarizability: 16.545853 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%