2-[3,5-bis(trifluoromethyl)phenoxy]acetic acid

• ChemBase ID: 248674
• Molecular Formular: C10H6F6O3
• Molecular Mass: 288.1432592
• Monoisotopic Mass: 288.02211337
• SMILES: C(c1cc(C(F)(F)F)cc(c1)OCC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)COc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6F6O3/c11-9(12,13)5-1-6(10(14,15)16)3-7(2-5)19-4-8(17)18/h1-3H,4H2,(H,17,18)
• InChIKey: LAICZTCYXNZHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenoxy]acetic acid
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)phenoxyacetic acid
• Synonyms: [3,5-bis(trifluoromethyl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD06655560
• PubChem SID: 164304584
• PubChem CID: 4962125

CALCULATED PROPERTIES

• Acid pKa: 2.6153443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2527227
• LogD (pH = 7.4): -0.4567344
• Log P: 3.049255
• Molar Refractivity: 50.5532 cm^3
• Polarizability: 18.33506 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 3.446

Product Information

• Purity: 95%