2,5-bis(trifluoromethyl)phenol

• ChemBase ID: 13658
• Molecular Formular: C8H4F6O
• Molecular Mass: 230.1071792
• Monoisotopic Mass: 230.01663407
• SMILES: c1(ccc(c(c1)O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Oc1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H4F6O/c9-7(10,11)4-1-2-5(6(15)3-4)8(12,13)14/h1-3,15H
• InChIKey: OJOPQGWFLQVKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(trifluoromethyl)phenol
• IUPAC Traditional name: 2,5-bis(trifluoromethyl)phenol
• Synonyms: 2,5-Bis(trifluoromethyl)phenol

Database IDs

• CAS Number: 779-88-4
• MDL Number: MFCD04973414
• PubChem SID: 160976965
• PubChem CID: 3668378

CALCULATED PROPERTIES

• Acid pKa: 7.9223046
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4237504
• LogD (pH = 7.4): 3.3122764
• Log P: 3.4253774
• Molar Refractivity: 39.9863 cm^3
• Polarizability: 13.946748 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%