2-(2,2,2-trifluoroethoxy)phenol

• ChemBase ID: 97820
• Molecular Formular: C8H7F3O2
• Molecular Mass: 192.1351896
• Monoisotopic Mass: 192.03981412
• SMILES: Oc1c(cccc1)OCC(F)(F)F
• Canonical SMILES: Oc1ccccc1OCC(F)(F)F
• InChI: InChI=1S/C8H7F3O2/c9-8(10,11)5-13-7-4-2-1-3-6(7)12/h1-4,12H,5H2
• InChIKey: VDWGLBLCECKXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)phenol
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)phenol
• Synonyms: 2,2,2-Trifluoro-2'-hydroxyphenetole; 2-(2,2,2-Trifluoroethoxy)phenol

Database IDs

• CAS Number: 160968-99-0
• MDL Number: MFCD11181824
• PubChem SID: 162084359
• PubChem CID: 13085347

CALCULATED PROPERTIES

• Molar Refractivity: 39.9522 cm^3
• Polarizability: 14.77811 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.927063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4670894
• LogD (pH = 7.4): 2.4658256
• Log P: 2.4671054

PROPERTIES

Physical Property

• Melting Point: 49-50°C
• Hydrophobicity(logP): 2.117

Safety Information

• Storage Warning: Harmful/Store under Argon

Product Information

• Purity: 95%