3-amino-N-(2,4,5-trichlorophenyl)benzamide

• ChemBase ID: 23359
• Molecular Formular: C13H9Cl3N2O
• Molecular Mass: 315.58236
• Monoisotopic Mass: 313.97804596
• SMILES: C(=O)(Nc1cc(c(cc1Cl)Cl)Cl)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C13H9Cl3N2O/c14-9-5-11(16)12(6-10(9)15)18-13(19)7-2-1-3-8(17)4-7/h1-6H,17H2,(H,18,19)
• InChIKey: KXNGQSIKTJPWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,4,5-trichlorophenyl)benzamide
• IUPAC Traditional name: 3-amino-N-(2,4,5-trichlorophenyl)benzamide
• Synonyms: 3-Amino-N-(2,4,5-trichlorophenyl)benzamide

Database IDs

• MDL Number: MFCD09997442
• PubChem SID: 160986666
• PubChem CID: 28306774

CALCULATED PROPERTIES

• Acid pKa: 9.841896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0477614
• LogD (pH = 7.4): 4.0468426
• Log P: 4.048339
• Molar Refractivity: 80.7063 cm^3
• Polarizability: 29.796967 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