2-(4-fluorophenoxy)propanoic acid

• ChemBase ID: 17018
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: C(=O)(C(Oc1ccc(F)cc1)C)O
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)F
• InChI: InChI=1S/C9H9FO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
• InChIKey: WIVLMXDHGGRLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-fluorophenoxy)propanoic acid
• Synonyms: 2-(4-Fluoro-phenoxy)-propionic acid

Database IDs

• MDL Number: MFCD02295725
• PubChem SID: 160980325
• PubChem CID: 3872140

CALCULATED PROPERTIES

• Acid pKa: 3.2531621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22218366
• LogD (pH = 7.4): -1.4305837
• Log P: 2.005024
• Molar Refractivity: 43.3161 cm^3
• Polarizability: 16.810888 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.982

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%