N-(4-aminophenyl)-2-chlorobenzamide

• ChemBase ID: 22642
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C13H11ClN2O/c14-12-4-2-1-3-11(12)13(17)16-10-7-5-9(15)6-8-10/h1-8H,15H2,(H,16,17)
• InChIKey: LFTPGONCZMIVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-chlorobenzamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-chlorobenzamide
• Synonyms: N-(4-Aminophenyl)-2-chlorobenzamide

Database IDs

• MDL Number: MFCD00992462
• PubChem SID: 160985949
• PubChem CID: 960635

CALCULATED PROPERTIES

• Acid pKa: 12.208403
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.833935
• LogD (pH = 7.4): 2.8401628
• Log P: 2.8402493
• Molar Refractivity: 71.0967 cm^3
• Polarizability: 25.956478 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