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

• ChemBase ID: 23389
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(Nc1cc(Cl)ccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C13H11ClN2O/c14-10-2-1-3-12(8-10)16-13(17)9-4-6-11(15)7-5-9/h1-8H,15H2,(H,16,17)
• InChIKey: OETFINUAVMEDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 888-80-2
• MDL Number: MFCD02731460
• PubChem SID: 160986696
• PubChem CID: 839225

CALCULATED PROPERTIES

• Acid pKa: 11.880998
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8395977
• LogD (pH = 7.4): 2.8402412
• Log P: 2.8402493
• Molar Refractivity: 71.0967 cm^3
• Polarizability: 25.939266 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