2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethan-1-ol

• ChemBase ID: 796311
• Molecular Formular: C11H13F3O4
• Molecular Mass: 266.2137296
• Monoisotopic Mass: 266.07659356
• SMILES: C(C(F)(F)F)(O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(C(F)(F)F)O
• InChI: InChI=1S/C11H13F3O4/c1-16-7-4-6(10(15)11(12,13)14)5-8(17-2)9(7)18-3/h4-5,10,15H,1-3H3
• InChIKey: ZFJMAVOAVACYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanol
• Synonyms: 2,2,2-Trifluoro-1-(3,4,5-triMethoxyphenyl)ethanol

Database IDs

• CAS Number: 207502-47-4

CALCULATED PROPERTIES

• Acid pKa: 10.675543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7477427
• LogD (pH = 7.4): 1.7475156
• Log P: 1.7477455
• Molar Refractivity: 57.3838 cm^3
• Polarizability: 21.699728 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%