2-(3-chlorobenzamido)-5-methylbenzoic acid

• ChemBase ID: 272129
• Molecular Formular: C15H12ClNO3
• Molecular Mass: 289.71368
• Monoisotopic Mass: 289.05057093
• SMILES: c1(c(NC(=O)c2cc(Cl)ccc2)ccc(c1)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C15H12ClNO3/c1-9-5-6-13(12(7-9)15(19)20)17-14(18)10-3-2-4-11(16)8-10/h2-8H,1H3,(H,17,18)(H,19,20)
• InChIKey: SFROREOFRBHSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorobenzamido)-5-methylbenzoic acid
• IUPAC Traditional name: 2-(3-chlorobenzamido)-5-methylbenzoic acid
• Synonyms: 2-[(3-chlorobenzene)amido]-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD13377485
• PubChem SID: 164328039
• PubChem CID: 29792441

CALCULATED PROPERTIES

• Acid pKa: 3.5498335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5464628
• LogD (pH = 7.4): 1.1302774
• Log P: 4.4901795
• Molar Refractivity: 78.6937 cm^3
• Polarizability: 28.921944 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 4.6

Product Information

• Purity: 95%