4-chloro-2-(2-phenoxyacetamido)benzoic acid

• ChemBase ID: 271033
• Molecular Formular: C15H12ClNO4
• Molecular Mass: 305.71308
• Monoisotopic Mass: 305.04548555
• SMILES: c1(c(NC(=O)COc2ccccc2)cc(cc1)Cl)C(=O)O
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C(=O)O)COc1ccccc1
• InChI: InChI=1S/C15H12ClNO4/c16-10-6-7-12(15(19)20)13(8-10)17-14(18)9-21-11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)(H,19,20)
• InChIKey: GLZGWOIWRBJXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03624549
• PubChem SID: 164326943
• PubChem CID: 12478132

CALCULATED PROPERTIES

• Acid pKa: 3.5530035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.698824
• LogD (pH = 7.4): 0.28061503
• Log P: 3.6394873
• Molar Refractivity: 78.9441 cm^3
• Polarizability: 29.740072 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 4.177

Product Information

• Purity: 95%