2-methoxy-5-(trifluoromethoxy)phenol

• ChemBase ID: 296903
• Molecular Formular: C8H7F3O3
• Molecular Mass: 208.1345896
• Monoisotopic Mass: 208.03472874
• SMILES: COc1ccc(cc1O)OC(F)(F)F
• Canonical SMILES: COc1ccc(cc1O)OC(F)(F)F
• InChI: InChI=1S/C8H7F3O3/c1-13-7-3-2-5(4-6(7)12)14-8(9,10)11/h2-4,12H,1H3
• InChIKey: PORCXQLOOCXXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(trifluoromethoxy)phenol
• IUPAC Traditional name: 2-methoxy-5-(trifluoromethoxy)phenol
• Synonyms: 2-Methoxy-5-(trifluoromethoxy)phenol; 2-甲氧基-5-(三氟甲氧基)苯酚, JRD

Database IDs

• MDL Number: MFCD09832306
• PubChem SID: 180682434
• PubChem CID: 18435772

CALCULATED PROPERTIES

• Acid pKa: 9.7322235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9430954
• LogD (pH = 7.4): 2.941119
• Log P: 2.9431207
• Molar Refractivity: 37.5724 cm^3
• Polarizability: 15.565927 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4535

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%