2-[2-(3-chlorophenoxy)acetamido]benzoic acid

• ChemBase ID: 245940
• Molecular Formular: C15H12ClNO4
• Molecular Mass: 305.71308
• Monoisotopic Mass: 305.04548555
• SMILES: c1(c(NC(=O)COc2cc(Cl)ccc2)cccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)COc1cccc(c1)Cl
• InChI: InChI=1S/C15H12ClNO4/c16-10-4-3-5-11(8-10)21-9-14(18)17-13-7-2-1-6-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
• InChIKey: QCZZSTBPSZAAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-chlorophenoxy)acetamido]benzoic acid
• IUPAC Traditional name: 2-[2-(3-chlorophenoxy)acetamido]benzoic acid
• Synonyms: 2-[2-(3-chlorophenoxy)acetamido]benzoic acid

Database IDs

• MDL Number: MFCD13630997
• PubChem SID: 164301850
• PubChem CID: 11449603

CALCULATED PROPERTIES

• Acid pKa: 3.555254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.700992
• LogD (pH = 7.4): 0.28134832
• Log P: 3.6394873
• Molar Refractivity: 78.9441 cm^3
• Polarizability: 29.734163 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.198

Product Information

• Purity: 95%