3-(4-fluorophenoxy)benzoic acid

• ChemBase ID: 118786
• Molecular Formular: C13H9FO3
• Molecular Mass: 232.2071632
• Monoisotopic Mass: 232.05357237
• SMILES: C(=O)(c1cc(Oc2ccc(F)cc2)ccc1)O
• Canonical SMILES: Fc1ccc(cc1)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H9FO3/c14-10-4-6-11(7-5-10)17-12-3-1-2-9(8-12)13(15)16/h1-8H,(H,15,16)
• InChIKey: JEZVFQIMFSGLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxy)benzoic acid
• IUPAC Traditional name: 3-(4-fluorophenoxy)benzoic acid
• Synonyms: 3-(4-fluorophenoxy)benzoic acid

Database IDs

• CAS Number: 149634-49-1
• MDL Number: MFCD03840105
• PubChem SID: 162102547
• PubChem CID: 3330896

CALCULATED PROPERTIES

• Acid pKa: 3.8236463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5944575
• LogD (pH = 7.4): 0.022454476
• Log P: 3.2738178
• Molar Refractivity: 59.7714 cm^3
• Polarizability: 22.67229 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.383

Product Information

• Purity: 95+%