4-(3,5-dichlorobenzamido)benzoic acid

• ChemBase ID: 256597
• Molecular Formular: C14H9Cl2NO3
• Molecular Mass: 310.13216
• Monoisotopic Mass: 308.99594851
• SMILES: C(=O)(c1cc(cc(c1)Cl)Cl)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1cc(Cl)cc(c1)Cl)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H9Cl2NO3/c15-10-5-9(6-11(16)7-10)13(18)17-12-3-1-8(2-4-12)14(19)20/h1-7H,(H,17,18)(H,19,20)
• InChIKey: LQMCIHFGIGMYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dichlorobenzamido)benzoic acid
• IUPAC Traditional name: 4-(3,5-dichlorobenzamido)benzoic acid
• Synonyms: 4-[(3,5-dichlorobenzoyl)amino]benzoic acid

Database IDs

• CAS Number: 54057-49-7
• MDL Number: MFCD09042734
• PubChem SID: 164312507
• PubChem CID: 16770448

CALCULATED PROPERTIES

• Acid pKa: 4.1537385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5682414
• LogD (pH = 7.4): 0.86640066
• Log P: 3.9308028
• Molar Refractivity: 78.4573 cm^3
• Polarizability: 29.092447 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 305 - 307°C
• Hydrophobicity(logP): 4.134

Product Information

• Purity: 95%