5-chloro-2-(4-fluorophenoxy)benzoic acid

• ChemBase ID: 263744
• Molecular Formular: C13H8ClFO3
• Molecular Mass: 266.6522232
• Monoisotopic Mass: 266.01460002
• SMILES: c1(c(Oc2ccc(F)cc2)ccc(c1)Cl)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Oc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C13H8ClFO3/c14-8-1-6-12(11(7-8)13(16)17)18-10-4-2-9(15)3-5-10/h1-7H,(H,16,17)
• InChIKey: MTUBNWMHXHNBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-fluorophenoxy)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(4-fluorophenoxy)benzoic acid
• Synonyms: 5-chloro-2-(4-fluorophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD13196160
• PubChem SID: 164319654
• PubChem CID: 45792410

CALCULATED PROPERTIES

• Acid pKa: 3.400881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.791131
• LogD (pH = 7.4): 0.47516966
• Log P: 3.8778625
• Molar Refractivity: 64.5762 cm^3
• Polarizability: 24.603596 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 4.507

Product Information

• Purity: 95%