3-[2-(4-chlorophenoxy)phenyl]propanoic acid

• ChemBase ID: 42469
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: c1(Oc2ccc(Cl)cc2)c(CCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CCc1ccccc1Oc1ccc(cc1)Cl
• InChI: InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14-4-2-1-3-11(14)5-10-15(17)18/h1-4,6-9H,5,10H2,(H,17,18)
• InChIKey: VGRZXMDTEJGFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-chlorophenoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[2-(4-chlorophenoxy)phenyl]propanoic acid
• Synonyms: 3-[2-(4-Chlorophenoxy)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD05663816
• PubChem SID: 162047232
• PubChem CID: 2764439

CALCULATED PROPERTIES

• Acid pKa: 3.889366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.543948
• LogD (pH = 7.4): 0.9408419
• Log P: 4.1598945
• Molar Refractivity: 73.0122 cm^3
• Polarizability: 28.555122 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89 °C; 87-89°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%