N-benzyl-4-chloro-2-nitroaniline

• ChemBase ID: 118844
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: [N+](=O)(c1cc(ccc1NCc1ccccc1)Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])NCc1ccccc1
• InChI: InChI=1S/C13H11ClN2O2/c14-11-6-7-12(13(8-11)16(17)18)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2
• InChIKey: LTSBSRAZIKXNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-chloro-2-nitroaniline
• IUPAC Traditional name: N-benzyl-4-chloro-2-nitroaniline
• Synonyms: N-benzyl-4-chloro-2-nitroaniline

Database IDs

• MDL Number: MFCD01051337
• PubChem SID: 162099237
• PubChem CID: 2853191

CALCULATED PROPERTIES

• Acid pKa: 13.721375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.364526
• LogD (pH = 7.4): 4.364526
• Log P: 4.364526
• Molar Refractivity: 72.9939 cm^3
• Polarizability: 26.63245 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.903

Product Information

• Purity: 95+%