3-amino-4-chloro-N-phenylbenzamide

• ChemBase ID: 255328
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(c1cc(c(cc1)Cl)N)Nc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)N)Cl)Nc1ccccc1
• InChI: InChI=1S/C13H11ClN2O/c14-11-7-6-9(8-12(11)15)13(17)16-10-4-2-1-3-5-10/h1-8H,15H2,(H,16,17)
• InChIKey: JKDBEPYYWWSPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-phenylbenzamide
• IUPAC Traditional name: 3-amino-4-chloro-N-phenylbenzamide
• Synonyms: 3-amino-4-chloro-N-phenylbenzamide

Database IDs

• CAS Number: 51143-17-0
• MDL Number: MFCD00017090
• PubChem SID: 164311238
• PubChem CID: 16778069

CALCULATED PROPERTIES

• Acid pKa: 12.15114
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8401775
• LogD (pH = 7.4): 2.8402412
• Log P: 2.8402493
• Molar Refractivity: 71.0967 cm^3
• Polarizability: 25.947565 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.485

Product Information

• Purity: 95%