N-(3-amino-4-chlorophenyl)-3,5-dichlorobenzamide

• ChemBase ID: 23468
• Molecular Formular: C13H9Cl3N2O
• Molecular Mass: 315.58236
• Monoisotopic Mass: 313.97804596
• SMILES: C(=O)(c1cc(cc(c1)Cl)Cl)Nc1cc(c(cc1)Cl)N
• Canonical SMILES: Clc1cc(Cl)cc(c1)C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C13H9Cl3N2O/c14-8-3-7(4-9(15)5-8)13(19)18-10-1-2-11(16)12(17)6-10/h1-6H,17H2,(H,18,19)
• InChIKey: JZKAUPOOCCXUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-3,5-dichlorobenzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-3,5-dichlorobenzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-3,5-dichlorobenzamide

Database IDs

• MDL Number: MFCD09045214
• PubChem SID: 160986775
• PubChem CID: 16772885

CALCULATED PROPERTIES

• Acid pKa: 12.235555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.048168
• LogD (pH = 7.4): 4.0483303
• Log P: 4.048339
• Molar Refractivity: 80.7063 cm^3
• Polarizability: 29.758131 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