N-(3-aminophenyl)-2,4-dichlorobenzamide

• ChemBase ID: 22607
• Molecular Formular: C13H10Cl2N2O
• Molecular Mass: 281.1373
• Monoisotopic Mass: 280.01701831
• SMILES: c1(C(=O)Nc2cc(N)ccc2)c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C13H10Cl2N2O/c14-8-4-5-11(12(15)6-8)13(18)17-10-3-1-2-9(16)7-10/h1-7H,16H2,(H,17,18)
• InChIKey: YDWMXPAZFFSOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2,4-dichlorobenzamide
• IUPAC Traditional name: N-(3-aminophenyl)-2,4-dichlorobenzamide
• Synonyms: N-(3-Aminophenyl)-2,4-dichlorobenzamide

Database IDs

• MDL Number: MFCD00852738
• PubChem SID: 160985914
• PubChem CID: 721113

CALCULATED PROPERTIES

• Acid pKa: 12.438583
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4399107
• LogD (pH = 7.4): 3.4442348
• Log P: 3.444294
• Molar Refractivity: 75.9015 cm^3
• Polarizability: 27.859194 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