2-[3-(trifluoromethyl)phenoxy]acetic acid

• ChemBase ID: 18574
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: C(c1cc(OCC(=O)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c10-9(11,12)6-2-1-3-7(4-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: KTTDWGZRVMNQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenoxy]acetic acid
• IUPAC Traditional name: 3-(trifluoromethyl)phenoxyacetic acid
• Synonyms: [3-(Trifluoromethyl)phenoxy]acetic acid; (3-Trifluoromethyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 349-82-6
• MDL Number: MFCD03147381
• PubChem SID: 160981881
• PubChem CID: 1991430

CALCULATED PROPERTIES

• Acid pKa: 3.2404048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06784629
• LogD (pH = 7.4): -1.2666516
• Log P: 2.1714063
• Molar Refractivity: 44.5795 cm^3
• Polarizability: 16.616552 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C; 92-98°C
• Hydrophobicity(logP): 2.478

Safety Information

• Storage Warning: Corrosive/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%