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

• ChemBase ID: 18575
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: C(c1cc(OC(C(=O)O)C)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)C(Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H9F3O3/c1-6(9(14)15)16-8-4-2-3-7(5-8)10(11,12)13/h2-6H,1H3,(H,14,15)
• InChIKey: DNJHPYCYAWQQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 836-35-1
• MDL Number: MFCD03422213
• PubChem SID: 160981882
• PubChem CID: 3724754

CALCULATED PROPERTIES

• Acid pKa: 3.3559954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6105796
• LogD (pH = 7.4): -0.6734536
• Log P: 2.7401705
• Molar Refractivity: 49.0734 cm^3
• Polarizability: 18.395609 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.787

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%