2-[4-(trifluoromethyl)phenoxy]acetic acid

• ChemBase ID: 100081
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: FC(c1ccc(cc1)OCC(=O)O)(F)F
• Canonical SMILES: OC(=O)COc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c10-9(11,12)6-1-3-7(4-2-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: NTBSLTKYEVAWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(trifluoromethyl)phenoxyacetic acid
• Synonyms: 4-(Trifluoromethyl)phenoxyacetic acid; 2-[4-(trifluoromethyl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD03094458
• PubChem SID: 162086335
• PubChem CID: 2777570

CALCULATED PROPERTIES

• Acid pKa: 3.2394247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06877122
• LogD (pH = 7.4): -1.2668375
• Log P: 2.1714063
• Molar Refractivity: 44.5795 cm^3
• Polarizability: 16.61647 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.478

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%