4-chloro-2-nitro-N-(propan-2-yl)aniline

• ChemBase ID: 92774
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: [N+](=O)(c1c(ccc(c1)Cl)NC(C)C)[O-]
• Canonical SMILES: CC(Nc1ccc(cc1[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C9H11ClN2O2/c1-6(2)11-8-4-3-7(10)5-9(8)12(13)14/h3-6,11H,1-2H3
• InChIKey: FVLRQKBPFQZCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-nitro-N-(propan-2-yl)aniline
• IUPAC Traditional name: 4-chloro-N-isopropyl-2-nitroaniline
• Synonyms: N-Isopropyl-4-chloro-2-nitroaniline; N1-isopropyl-4-chloro-2-nitroaniline

Database IDs

• CAS Number: 89659-66-5
• MDL Number: MFCD00084958
• PubChem SID: 162079472
• PubChem CID: 2736692

CALCULATED PROPERTIES

• Acid pKa: 13.091158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4134357
• LogD (pH = 7.4): 3.4134357
• Log P: 3.4134357
• Molar Refractivity: 57.5487 cm^3
• Polarizability: 20.76788 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%