2-phenyl-2-(2,2,2-trifluoroethoxy)acetic acid

• ChemBase ID: 263336
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: C(COC(C(=O)O)c1ccccc1)(F)(F)F
• Canonical SMILES: OC(=O)C(c1ccccc1)OCC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c11-10(12,13)6-16-8(9(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)
• InChIKey: LEPUWBXPJLLGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(2,2,2-trifluoroethoxy)acetic acid
• IUPAC Traditional name: phenyl(2,2,2-trifluoroethoxy)acetic acid
• Synonyms: 2-phenyl-2-(2,2,2-trifluoroethoxy)acetic acid

Database IDs

• MDL Number: MFCD09944778
• PubChem SID: 164319246
• PubChem CID: 21837232

CALCULATED PROPERTIES

• Acid pKa: 3.5725121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5721942
• LogD (pH = 7.4): -0.85837704
• Log P: 2.4940584
• Molar Refractivity: 48.9051 cm^3
• Polarizability: 18.418934 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%