2,5-bis(2,2,2-trifluoroethoxy)benzoic acid

• ChemBase ID: 95173
• Molecular Formular: C11H8F6O4
• Molecular Mass: 318.1692392
• Monoisotopic Mass: 318.03267806
• SMILES: O(c1ccc(cc1C(=O)O)OCC(F)(F)F)CC(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
• InChIKey: YPGYLCZBZKRYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid
• IUPAC Traditional name: 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid
• Synonyms: Flecainide Acetate Impurity D; 2,5-Bis(2,2,2-trifluoroethoxy)benzoic Acid; 2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid 97%

Database IDs

• CAS Number: 35480-52-5
• MDL Number: MFCD00221424
• PubChem SID: 162081823
• PubChem CID: 2736078

CALCULATED PROPERTIES

• Acid pKa: 3.4348392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1714556
• LogD (pH = 7.4): -0.16816394
• Log P: 3.2256787
• Molar Refractivity: 57.1408 cm^3
• Polarizability: 20.877995 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121°C
• Hydrophobicity(logP): 4.041

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - B585485

Flecainide Acetate Impurity D.

REFERENCES

• Banitt, E., et al.: J. Med. Chem., 18, 1130 (1975)