1-N-benzyl-4-nitrobenzene-1,2-diamine

• ChemBase ID: 42935
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: [N+](=O)(c1cc(c(NCc2ccccc2)cc1)N)[O-]
• Canonical SMILES: Nc1cc(ccc1NCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H13N3O2/c14-12-8-11(16(17)18)6-7-13(12)15-9-10-4-2-1-3-5-10/h1-8,15H,9,14H2
• InChIKey: IBEYXDADRRTHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzyl-4-nitrobenzene-1,2-diamine
• IUPAC Traditional name: 1-N-benzyl-4-nitrobenzene-1,2-diamine
• Synonyms: N~1~-benzyl-4-nitro-1,2-benzenediamine

Database IDs

• CAS Number: 66108-86-9
• MDL Number: MFCD00473690
• PubChem SID: 162047698
• PubChem CID: 4381698

CALCULATED PROPERTIES

• Acid pKa: 15.530648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2814214
• LogD (pH = 7.4): 2.2815535
• Log P: 2.2815554
• Molar Refractivity: 72.8895 cm^3
• Polarizability: 25.898083 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%