N-benzyl-2,3,4,5-tetrachloro-6-nitroaniline

• ChemBase ID: 83064
• Molecular Formular: C13H8Cl4N2O2
• Molecular Mass: 366.02682
• Monoisotopic Mass: 363.93398823
• SMILES: [N+](=O)(c1c(c(c(c(c1NCc1ccccc1)Cl)Cl)Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(NCc2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C13H8Cl4N2O2/c14-8-9(15)11(17)13(19(20)21)12(10(8)16)18-6-7-4-2-1-3-5-7/h1-5,18H,6H2
• InChIKey: PCJJUQQEZXOJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2,3,4,5-tetrachloro-6-nitroaniline
• IUPAC Traditional name: N-benzyl-2,3,4,5-tetrachloro-6-nitroaniline
• Synonyms: 2-(Benzylamino)-3,4,5,6-tetrachloronitrobenzene; N-Benzyl-6-nitro-2,3,4,5-tetrachloroaniline

Database IDs

• MDL Number: MFCD00114878
• PubChem SID: 162070183
• PubChem CID: 2779529

CALCULATED PROPERTIES

• Acid pKa: 11.402379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1766596
• LogD (pH = 7.4): 6.176619
• Log P: 6.17666
• Molar Refractivity: 87.4083 cm^3
• Polarizability: 32.569775 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant