3-fluoro-4-(trifluoromethoxy)phenol

• ChemBase ID: 93766
• Molecular Formular: C7H4F4O2
• Molecular Mass: 196.0990728
• Monoisotopic Mass: 196.01474225
• SMILES: Fc1c(ccc(c1)O)OC(F)(F)F
• Canonical SMILES: Oc1ccc(c(c1)F)OC(F)(F)F
• InChI: InChI=1S/C7H4F4O2/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3,12H
• InChIKey: UTFSPWRTXCDUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethoxy)phenol
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethoxy)phenol
• Synonyms: 1-Fluoro-5-hydroxy-2-(trifluoromethoxy)benzene; 3-Fluoro-4-(trifluoromethoxy)phenol; 3-Fluoro-4-(trifluoromethoxy)phenol; 3-氟-4-三氟甲氧基苯酚

Database IDs

• CAS Number: 177596-38-2
• MDL Number: MFCD06660342
• PubChem SID: 162080432
• PubChem CID: 2783357

CALCULATED PROPERTIES

• Acid pKa: 8.7421875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.243247
• LogD (pH = 7.4): 3.224302
• Log P: 3.243494
• Molar Refractivity: 31.3256 cm^3
• Polarizability: 12.965062 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• 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%