3-amino-N-(2,4-dichlorophenyl)benzamide

• ChemBase ID: 23323
• Molecular Formular: C13H10Cl2N2O
• Molecular Mass: 281.1373
• Monoisotopic Mass: 280.01701831
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)Cl)c1cc(N)ccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H10Cl2N2O/c14-9-4-5-12(11(15)7-9)17-13(18)8-2-1-3-10(16)6-8/h1-7H,16H2,(H,17,18)
• InChIKey: LPNBIVMNNQDVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02221382
• PubChem SID: 160986630
• PubChem CID: 886777

CALCULATED PROPERTIES

• Acid pKa: 10.477526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4435444
• LogD (pH = 7.4): 3.4439397
• Log P: 3.444294
• Molar Refractivity: 75.9015 cm^3
• Polarizability: 27.846594 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