4-nitrobenzene-1,2-diamine

• ChemBase ID: 68091
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])N)N
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)N)N
• InChI: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2
• InChIKey: RAUWPNXIALNKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1,2-diamine
• IUPAC Traditional name: 2-amino-4-nitroaniline
• Synonyms: 2-Amino-4-nitrophenyl)amine; 2-Amino-4-nitroaniline; 2-Amino-5-nitroaniline; 3,4-Diaminonitrobenzene; 4-Nitro-1,2-benzenediamine; 4-Nitro-1,2-diaminobenzene; 4-Nitro-2-aminoaniline; C.I. 76020; NSC 5378; p-Nitro-o-phenylenediamine; 4-Nitro-1,2-phenylenediamine; 4-Nitro-o-phenylenediamine; 1,2-Diamino-4-nitrobenzene; 4-Nitro-o-phenylenediamine; 1,2-Diamino-4-nitrobenezene; 4-Nitro-o-phenylenediamine; 1,2-DIAMINO-4-NITROBENZENE; 4-nitrobenzene-1,2-diamine; 1,2-二氨基-4-硝基苯; 4-硝基邻苯二胺

Database IDs

• CAS Number: 99-56-9
• EC Number: 202-766-3
• MDL Number: MFCD00007724
• Beilstein Number: 608106
• Merck Index: 146623
• PubChem SID: 24846835; 162033823; 24886473
• PubChem CID: 5111791

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

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Red Solid
• Melting Point: 199°C; 199-201 °C; 199-201 °C(lit.); 199-203°C; 203-205°C (dec.)

Safety Information

• Storage Condition: 2-8°C; Refrigerator, under inert atmosphere
• Storage Warning: IRRITANT
• RTECS: ST2975000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 22-43; 22-43-68; R:22
• Safety Statements: 36/37; S:36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H317-H341; H302-H317
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (TLC); 95+%; 97%; 98%
• Grade: technical
• Linear Formula: O2NC6H3(NH2)2

DETAILS

MP Biomedicals - 02155907

(1,2-Diamino-4-nitrobenezene) Red powder.

MP Biomedicals - 05215961

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108898

Packaging
5, 100 g in glass bottle

Sigma Aldrich - 73630

Other Notes
Reagent for the determination of selenium by EC-GC1,2,3

Toronto Research Chemicals - N503420

4-Nitro-1,2-phenylenediamine is a hair dye constituent with potential mutagenic activity.

REFERENCES

• Palmer, K.A. et al.: J. Environ. Pathol. Toxicol., 1, 87 (1977)
• Yoo, Y.S. et al.: Environ. Mutag. Carcin., 8, 99 (1977)