2-(2,5-dichlorobenzamido)-5-methylbenzoic acid

• ChemBase ID: 272247
• Molecular Formular: C15H11Cl2NO3
• Molecular Mass: 324.15874
• Monoisotopic Mass: 323.01159858
• SMILES: c1(C(=O)Nc2c(C(=O)O)cc(cc2)C)c(ccc(c1)Cl)Cl
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)NC(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C15H11Cl2NO3/c1-8-2-5-13(11(6-8)15(20)21)18-14(19)10-7-9(16)3-4-12(10)17/h2-7H,1H3,(H,18,19)(H,20,21)
• InChIKey: CQLFXJJLTURHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dichlorobenzamido)-5-methylbenzoic acid
• IUPAC Traditional name: 2-(2,5-dichlorobenzamido)-5-methylbenzoic acid
• Synonyms: 2-[(2,5-dichlorobenzene)amido]-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD13364505
• PubChem SID: 164328157
• PubChem CID: 29043478

CALCULATED PROPERTIES

• Acid pKa: 3.5495985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1502812
• LogD (pH = 7.4): 1.7342331
• Log P: 5.0942245
• Molar Refractivity: 83.4985 cm^3
• Polarizability: 30.85804 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 4.508

Product Information

• Purity: 95%