2,6-dinitroaniline

• ChemBase ID: 69544
• Molecular Formular: C6H5N3O4
• Molecular Mass: 183.1216
• Monoisotopic Mass: 183.02800566
• SMILES: Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2
• InChIKey: QFUSCYRJMXLNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dinitroaniline
• IUPAC Traditional name: 2,6-dinitroaniline
• Synonyms: 2,6-Dinitroaniline; 2,6-Dinitroaniline; 2,6-二硝基苯胺

Database IDs

• CAS Number: 606-22-4
• EC Number: 210-108-1
• MDL Number: MFCD00007148
• Beilstein Number: 2214886
• Merck Index: 143271
• PubChem SID: 24866229; 162035270; 24849791
• PubChem CID: 69070

CALCULATED PROPERTIES

• Acid pKa: 10.820393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3242862
• LogD (pH = 7.4): 2.3241332
• Log P: 2.3242881
• Molar Refractivity: 43.3994 cm^3
• Polarizability: 15.413387 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 °C (dec.)(lit.); 134°C; 134(dec.)°C; 137-139 °C; ca 136°C dec.
• Hydrophobicity(logP): 1.751

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: BX9200000
• European Hazard Symbols: Toxic (T)
• UN Number: 1596; UN1596
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-33
• Safety Statements: 27/28-36/37-45; 28-37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373; H301-H311-H331-H373
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P361-P405-P501A; P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1596 6.1/PG 2

Product Information

• Purity: ≥98.0% (HPLC); 95%; 95+%; 97%; 98%
• Grade: purum
• Impurities: ≤2% 2,4-dinitroaniline
• Linear Formula: (O2N)2C6H3NH2

DETAILS

MP Biomedicals - 05210272

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 159093

Packaging
10, 50 g in glass bottle