3-(1,1,2,2-tetrafluoroethoxy)phenol

• ChemBase ID: 7110
• Molecular Formular: C8H6F4O2
• Molecular Mass: 210.1256528
• Monoisotopic Mass: 210.03039231
• SMILES: c1cc(cc(c1)O)OC(C(F)F)(F)F
• Canonical SMILES: Oc1cccc(c1)OC(C(F)F)(F)F
• InChI: InChI=1S/C8H6F4O2/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7,13H
• InChIKey: DEXGNBYVIMYKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1,2,2-tetrafluoroethoxy)phenol
• IUPAC Traditional name: 3-(1,1,2,2-tetrafluoroethoxy)phenol
• Synonyms: 3-(1,1,2,2-Tetrafluoroethoxy)phenol 97%; 3-(1,1,2,2-Tetrafluoroethoxy)phenol

Database IDs

• CAS Number: 53997-99-2
• MDL Number: MFCD00153276
• PubChem SID: 160970417
• PubChem CID: 2776646

CALCULATED PROPERTIES

• Acid pKa: 9.375645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8264263
• LogD (pH = 7.4): 2.8219428
• Log P: 2.8264837
• Molar Refractivity: 39.6276 cm^3
• Polarizability: 14.732056 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%