2-[2-(trifluoromethyl)phenoxy]acetic acid

• ChemBase ID: 256288
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: C(c1c(OCC(=O)O)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)COc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c10-9(11,12)6-3-1-2-4-7(6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: NRFIBTALDRVYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06409075
• PubChem SID: 164312198
• PubChem CID: 16769485

CALCULATED PROPERTIES

• Acid pKa: 3.247685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06097471
• LogD (pH = 7.4): -1.2652605
• Log P: 2.1714063
• Molar Refractivity: 44.5795 cm^3
• Polarizability: 16.61721 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.478

Product Information

• Purity: 95%