N-(3-amino-4-chlorophenyl)-4-chlorobenzamide

• ChemBase ID: 23123
• Molecular Formular: C13H10Cl2N2O
• Molecular Mass: 281.1373
• Monoisotopic Mass: 280.01701831
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C13H10Cl2N2O/c14-9-3-1-8(2-4-9)13(18)17-10-5-6-11(15)12(16)7-10/h1-7H,16H2,(H,17,18)
• InChIKey: SOWUSVCXQUGNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-4-chlorobenzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-4-chlorobenzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-4-chlorobenzamide

Database IDs

• MDL Number: MFCD09048124
• PubChem SID: 160986430
• PubChem CID: 16775688

CALCULATED PROPERTIES

• Acid pKa: 12.486356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4440677
• LogD (pH = 7.4): 3.4442878
• Log P: 3.444294
• Molar Refractivity: 75.9015 cm^3
• Polarizability: 27.836384 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