3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol

• ChemBase ID: 796249
• Molecular Formular: C15H13F3O
• Molecular Mass: 266.2583296
• Monoisotopic Mass: 266.0918497
• SMILES: c1(cc(c(c(c1)C)c1ccc(cc1)C(F)(F)F)C)O
• Canonical SMILES: FC(c1ccc(cc1)c1c(C)cc(cc1C)O)(F)F
• InChI: InChI=1S/C15H13F3O/c1-9-7-13(19)8-10(2)14(9)11-3-5-12(6-4-11)15(16,17)18/h3-8,19H,1-2H3
• InChIKey: UAHZCJDIUCCRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol
• IUPAC Traditional name: 3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol
• Synonyms: 2,6-dimethyl-4'-(trifluoromethyl)biphenyl-4-ol

Database IDs

• CAS Number: 872258-58-7

CALCULATED PROPERTIES

• Acid pKa: 10.120009
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2215867
• LogD (pH = 7.4): 5.220775
• Log P: 5.221597
• Molar Refractivity: 69.2312 cm^3
• Polarizability: 26.322403 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%