2-[3-(2,2,2-trifluoroethoxy)phenyl]acetic acid

• ChemBase ID: 240856
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: C(COc1cc(CC(=O)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)Cc1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c11-10(12,13)6-16-8-3-1-2-7(4-8)5-9(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: NCJHCUKPPQDYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetic acid
• IUPAC Traditional name: [3-(2,2,2-trifluoroethoxy)phenyl]acetic acid
• Synonyms: 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetic acid

Database IDs

• MDL Number: MFCD14658989
• PubChem SID: 164296766
• PubChem CID: 61398274

CALCULATED PROPERTIES

• Acid pKa: 3.8994277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80217206
• LogD (pH = 7.4): -0.8054678
• Log P: 2.4084191
• Molar Refractivity: 49.2789 cm^3
• Polarizability: 18.407589 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%