N-(3-aminophenyl)-3,5-dichlorobenzamide

• ChemBase ID: 23458
• Molecular Formular: C13H10Cl2N2O
• Molecular Mass: 281.1373
• Monoisotopic Mass: 280.01701831
• SMILES: C(=O)(c1cc(cc(c1)Cl)Cl)Nc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H10Cl2N2O/c14-9-4-8(5-10(15)6-9)13(18)17-12-3-1-2-11(16)7-12/h1-7H,16H2,(H,17,18)
• InChIKey: UOWZPFVZIPKJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-3,5-dichlorobenzamide
• IUPAC Traditional name: N-(3-aminophenyl)-3,5-dichlorobenzamide
• Synonyms: N-(3-Aminophenyl)-3,5-dichlorobenzamide

Database IDs

• MDL Number: MFCD09046781
• PubChem SID: 160986765
• PubChem CID: 11747970

CALCULATED PROPERTIES

• Acid pKa: 12.639304
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.439926
• LogD (pH = 7.4): 3.4442363
• Log P: 3.444294
• Molar Refractivity: 75.9015 cm^3
• Polarizability: 27.840063 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