pentakis(trifluoromethyl)phenol

• ChemBase ID: 98609
• Molecular Formular: C11HF15O
• Molecular Mass: 434.101088
• Monoisotopic Mass: 433.97878795
• SMILES: FC(c1c(c(c(c(c1C(F)(F)F)C(F)(F)F)O)C(F)(F)F)C(F)(F)F)(F)F
• Canonical SMILES: Oc1c(c(c(c(c1C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11HF15O/c12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(27)5(11(24,25)26)3(1)9(18,19)20/h27H
• InChIKey: FKXSLNBWBKMORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentakis(trifluoromethyl)phenol
• IUPAC Traditional name: pentakis(trifluoromethyl)phenol
• Synonyms: 2,3,4,5,6-Pentakis(trifluoromethyl)phenol

Database IDs

• CAS Number: 723294-91-5
• PubChem SID: 162085005
• PubChem CID: 2760308

CALCULATED PROPERTIES

• Acid pKa: 6.151002
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.9723344
• LogD (pH = 7.4): 4.8567266
• Log P: 6.058923
• Molar Refractivity: 57.9074 cm^3
• Polarizability: 19.875288 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant