2-(3-fluorophenoxy)propanoic acid

• ChemBase ID: 18158
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: C(=O)(C(Oc1cc(ccc1)F)C)O
• Canonical SMILES: OC(=O)C(Oc1cccc(c1)F)C
• InChI: InChI=1S/C9H9FO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)
• InChIKey: HHNWBAYKSQUOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxy)propanoic acid
• IUPAC Traditional name: 2-(3-fluorophenoxy)propanoic acid
• Synonyms: 2-(3-Fluoro-phenoxy)-propionic acid; 2-(3-fluorophenoxy)propanoic acid

Database IDs

• CAS Number: 91054-27-2
• MDL Number: MFCD02295724
• PubChem SID: 160981465
• PubChem CID: 6483762

CALCULATED PROPERTIES

• Acid pKa: 3.2600296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21569307
• LogD (pH = 7.4): -1.4292405
• Log P: 2.005024
• Molar Refractivity: 43.3161 cm^3
• Polarizability: 16.811056 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.162

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%