2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetic acid

• ChemBase ID: 269399
• Molecular Formular: C10H9F3O4
• Molecular Mass: 250.1712696
• Monoisotopic Mass: 250.04529343
• SMILES: C(COc1c(OCC(=O)O)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)COc1ccccc1OCC(F)(F)F
• InChI: InChI=1S/C10H9F3O4/c11-10(12,13)6-17-8-4-2-1-3-7(8)16-5-9(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: NIZSYZSAZKLYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817566
• PubChem SID: 164325309
• PubChem CID: 50990572

CALCULATED PROPERTIES

• Acid pKa: 3.4033594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.006621533
• LogD (pH = 7.4): -1.3110813
• Log P: 2.090983
• Molar Refractivity: 50.5191 cm^3
• Polarizability: 19.193886 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%