2-[4-(trifluoromethoxy)phenoxy]propanoic acid

• ChemBase ID: 98063
• Molecular Formular: C10H9F3O4
• Molecular Mass: 250.1712696
• Monoisotopic Mass: 250.04529343
• SMILES: O(c1ccc(cc1)OC(C(=O)O)C)C(F)(F)F
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H9F3O4/c1-6(9(14)15)16-7-2-4-8(5-3-7)17-10(11,12)13/h2-6H,1H3,(H,14,15)
• InChIKey: NVWNMNYBXVGBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenoxy]propanoic acid
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenoxy]propanoic acid
• Synonyms: DL-2-[4-(Trifluoromethoxy)phenoxy]propionic acid 97%; 2-[4-(trifluoromethoxy)phenoxy]propanoic acid

Database IDs

• CAS Number: 175204-35-0
• MDL Number: MFCD00052353
• PubChem SID: 162084529
• PubChem CID: 2777311

CALCULATED PROPERTIES

• Acid pKa: 3.2296195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0440103
• LogD (pH = 7.4): -0.14665073
• Log P: 3.2934337
• Molar Refractivity: 46.17 cm^3
• Polarizability: 19.193916 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%