4-nitrobenzene-1,2-diamine; sulfuric acid

• ChemBase ID: 291676
• Molecular Formular: C6H9N3O6S
• Molecular Mass: 251.21716
• Monoisotopic Mass: 251.02120602
• SMILES: Nc1ccc([N+](=O)[O-])cc1N.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.[O-][N+](=O)c1ccc(c(c1)N)N
• InChI: InChI=1S/C6H7N3O2.H2O4S/c7-5-2-1-4(9(10)11)3-6(5)8;1-5(2,3)4/h1-3H,7-8H2;(H2,1,2,3,4)
• InChIKey: JOCYNLSMOXUCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1,2-diamine; sulfuric acid
• IUPAC Traditional name: 2-amino-4-nitroaniline; sulfuric acid
• Synonyms: 4-Nitrobenzene-1,2-diamine sulfate

Database IDs

• CAS Number: 68239-82-7
• MDL Number: MFCD00136899
• PubChem SID: 180677207
• PubChem CID: 5361844

CALCULATED PROPERTIES

• Acid pKa: 19.858625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25529605
• LogD (pH = 7.4): 0.25537705
• Log P: 0.2553781
• Molar Refractivity: 41.7793 cm^3
• Polarizability: 14.526782 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%