2-chloro-4-nitrobenzene-1,3-diamine

• ChemBase ID: 796796
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: c1(c(c(c(cc1)[N+](=O)[O-])N)Cl)N
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1N)Cl)N
• InChI: InChI=1S/C6H6ClN3O2/c7-5-3(8)1-2-4(6(5)9)10(11)12/h1-2H,8-9H2
• InChIKey: NTLGTOMYCVBTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitrobenzene-1,3-diamine
• IUPAC Traditional name: 2-chloro-4-nitrobenzene-1,3-diamine
• Synonyms: 2-Chloro-4-nitrobenzene-1,3-diaMine

Database IDs

• CAS Number: 261764-92-5

CALCULATED PROPERTIES

• Acid pKa: 13.707319
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5094157
• LogD (pH = 7.4): 1.5094225
• Log P: 1.5094228
• Molar Refractivity: 46.5841 cm^3
• Polarizability: 16.493149 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%