2-fluoro-5-(trifluoromethoxy)phenol

• ChemBase ID: 98511
• Molecular Formular: C7H4F4O2
• Molecular Mass: 196.0990728
• Monoisotopic Mass: 196.01474225
• SMILES: Oc1c(ccc(c1)OC(F)(F)F)F
• Canonical SMILES: Fc1ccc(cc1O)OC(F)(F)F
• InChI: InChI=1S/C7H4F4O2/c8-5-2-1-4(3-6(5)12)13-7(9,10)11/h1-3,12H
• InChIKey: MKRRYWGEQVWJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(trifluoromethoxy)phenol
• IUPAC Traditional name: 2-fluoro-5-(trifluoromethoxy)phenol
• Synonyms: 2-Fluoro-5-(trifluoromethoxy)phenol; 2-Fluoro-5-(trifluoromethoxy)phenol; 2-氟-5-(三氟甲氧基)苯酚

Database IDs

• CAS Number: 886498-03-9
• MDL Number: MFCD04115893
• PubChem SID: 162105130
• PubChem CID: 3790875

CALCULATED PROPERTIES

• Acid pKa: 8.224638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2426827
• LogD (pH = 7.4): 3.183418
• Log P: 3.243494
• Molar Refractivity: 31.3256 cm^3
• Polarizability: 12.965704 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• 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%