4-nitrobenzene-1,3-diamine

• ChemBase ID: 288671
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: Nc1ccc([N+](=O)[O-])c(N)c1
• Canonical SMILES: Nc1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2
• InChIKey: DPIZKMGPXNXSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1,3-diamine
• IUPAC Traditional name: 4-nitro-1,3-benzenediamine
• Synonyms: 2,4-Diaminonitrobenzene; 4-Nitro-m-phenylenediamine; 4-Nitrobenzene-1,3-diamine; 4-硝基间苯二胺

Database IDs

• CAS Number: 5131-58-8
• EC Number: 225-876-3
• MDL Number: MFCD00025289
• Beilstein Number: 2094904
• PubChem SID: 180674202
• PubChem CID: 21208

CALCULATED PROPERTIES

• Acid pKa: 15.30949
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9052329
• LogD (pH = 7.4): 0.90537626
• Log P: 0.9053781
• Molar Refractivity: 41.7793 cm^3
• Polarizability: 14.528441 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160°C

Safety Information

• RTECS: ST2910000
• European Hazard Symbols: X
• Risk Statements: 22-36/38-68
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H315-H319-H341
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 95+%