4-(3-fluorophenoxy)benzoic acid

• ChemBase ID: 267168
• Molecular Formular: C13H9FO3
• Molecular Mass: 232.2071632
• Monoisotopic Mass: 232.05357237
• SMILES: C(=O)(c1ccc(Oc2cc(F)ccc2)cc1)O
• Canonical SMILES: Fc1cccc(c1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9FO3/c14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16/h1-8H,(H,15,16)
• InChIKey: ZWHZLANMZIXBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156623
• PubChem SID: 164323078
• PubChem CID: 22573442

CALCULATED PROPERTIES

• Acid pKa: 4.298357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0477366
• LogD (pH = 7.4): 0.30962875
• Log P: 3.2738178
• Molar Refractivity: 59.7714 cm^3
• Polarizability: 22.671968 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 4.126

Product Information

• Purity: 95%