2-[4-(2-chlorobenzoyl)phenoxy]acetic acid

• ChemBase ID: 263927
• Molecular Formular: C15H11ClO4
• Molecular Mass: 290.69844
• Monoisotopic Mass: 290.03458651
• SMILES: C(=O)(c1c(Cl)cccc1)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H11ClO4/c16-13-4-2-1-3-12(13)15(19)10-5-7-11(8-6-10)20-9-14(17)18/h1-8H,9H2,(H,17,18)
• InChIKey: JHGKJSHUSJPYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chlorobenzoyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(2-chlorobenzoyl)phenoxyacetic acid
• Synonyms: 2-{4-[(2-chlorophenyl)carbonyl]phenoxy}acetic acid

Database IDs

• MDL Number: MFCD13196206
• PubChem SID: 164319837
• PubChem CID: 45792450

CALCULATED PROPERTIES

• Acid pKa: 2.8700395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7775301
• LogD (pH = 7.4): -0.13117696
• Log P: 3.3569555
• Molar Refractivity: 73.9861 cm^3
• Polarizability: 28.76271 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.187

Product Information

• Purity: 95%