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

• ChemBase ID: 229566
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(c1c(N)cccc1)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1ccccc1N
• InChI: InChI=1S/C13H11ClN2O/c14-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)15/h1-8H,15H2,(H,16,17)
• InChIKey: RHCJFZKQYODIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4943-86-6
• MDL Number: MFCD00170586
• PubChem SID: 164285476
• PubChem CID: 670472

CALCULATED PROPERTIES

• Acid pKa: 11.912805
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4900572
• LogD (pH = 7.4): 3.4902344
• Log P: 3.4902494
• Molar Refractivity: 71.0967 cm^3
• Polarizability: 25.937023 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 45°C
• Hydrophobicity(logP): 3.314

Product Information

• Purity: 95%