3-(2,2,2-trifluoroethoxy)phenol

• ChemBase ID: 268753
• Molecular Formular: C8H7F3O2
• Molecular Mass: 192.1351896
• Monoisotopic Mass: 192.03981412
• SMILES: C(COc1cc(O)ccc1)(F)(F)F
• Canonical SMILES: Oc1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C8H7F3O2/c9-8(10,11)5-13-7-3-1-2-6(12)4-7/h1-4,12H,5H2
• InChIKey: PZZNHAZMDITYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethoxy)phenol
• IUPAC Traditional name: 3-(2,2,2-trifluoroethoxy)phenol
• Synonyms: 3-(2,2,2-trifluoroethoxy)phenol

Database IDs

• MDL Number: MFCD11103453
• PubChem SID: 164324663
• PubChem CID: 19690811

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.4670594
• LogD (pH = 7.4): 2.4634678
• Log P: 2.4671054
• Molar Refractivity: 39.9522 cm^3
• Polarizability: 14.776831 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.472461
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.367

Product Information

• Purity: 95%