N-(4-amino-2-chlorophenyl)benzamide

• ChemBase ID: 45507
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(Nc1c(cc(N)cc1)Cl)c1ccccc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C13H11ClN2O/c14-11-8-10(15)6-7-12(11)16-13(17)9-4-2-1-3-5-9/h1-8H,15H2,(H,16,17)
• InChIKey: ZYAVWGWJKCHJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chlorophenyl)benzamide
• IUPAC Traditional name: N-(4-amino-2-chlorophenyl)benzamide
• Synonyms: N-(4-Amino-2-chlorophenyl)benzamide

Database IDs

• MDL Number: MFCD02624796
• PubChem SID: 162050270
• PubChem CID: 679477

CALCULATED PROPERTIES

• Acid pKa: 11.413651
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8378255
• LogD (pH = 7.4): 2.8401787
• Log P: 2.8402493
• Molar Refractivity: 71.0967 cm^3
• Polarizability: 25.952793 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