3-[4-(trifluoromethyl)phenoxy]propanoic acid

• ChemBase ID: 100080
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: O(c1ccc(cc1)C(F)(F)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c11-10(12,13)7-1-3-8(4-2-7)16-6-5-9(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: ABWSTGVKIRQGEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenoxy]propanoic acid
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenoxy]propanoic acid
• Synonyms: 3-[4-(Trifluoromethyl)phenoxy]propionic acid 97%

Database IDs

• MDL Number: MFCD03094457
• PubChem SID: 162086356
• PubChem CID: 2777582

CALCULATED PROPERTIES

• Acid pKa: 3.7889807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6955799
• LogD (pH = 7.4): -0.8589893
• Log P: 2.4084191
• Molar Refractivity: 49.2789 cm^3
• Polarizability: 18.396078 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant