N-(3-amino-4-chlorophenyl)-2,4-dichlorobenzamide

• ChemBase ID: 23121
• Molecular Formular: C13H9Cl3N2O
• Molecular Mass: 315.58236
• Monoisotopic Mass: 313.97804596
• SMILES: c1(C(=O)Nc2cc(c(cc2)Cl)N)c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C13H9Cl3N2O/c14-7-1-3-9(11(16)5-7)13(19)18-8-2-4-10(15)12(17)6-8/h1-6H,17H2,(H,18,19)
• InChIKey: RBGKIEPJPBGMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2,4-dichlorobenzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2,4-dichlorobenzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2,4-dichlorobenzamide

Database IDs

• MDL Number: MFCD09049672
• PubChem SID: 160986428
• PubChem CID: 16777222

CALCULATED PROPERTIES

• Acid pKa: 12.034836
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0481677
• LogD (pH = 7.4): 4.048327
• Log P: 4.048339
• Molar Refractivity: 80.7063 cm^3
• Polarizability: 29.776897 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false