3,5-dinitroaniline

• ChemBase ID: 90688
• Molecular Formular: C6H5N3O4
• Molecular Mass: 183.1216
• Monoisotopic Mass: 183.02800566
• SMILES: Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2
• InChIKey: MPBZUKLDHPOCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitroaniline
• IUPAC Traditional name: 3,5-dinitroaniline
• Synonyms: 3,5-Dinitroaniline; 3,5-Dinitroaniline

Database IDs

• CAS Number: 618-87-1
• EC Number: 210-567-8
• MDL Number: MFCD00007263
• Beilstein Number: 648811
• PubChem SID: 162077443; 24893574
• PubChem CID: 12068

CALCULATED PROPERTIES

• Acid pKa: 19.667555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0242869
• LogD (pH = 7.4): 1.0242882
• Log P: 1.0242883
• Molar Refractivity: 45.4078 cm^3
• Polarizability: 15.409953 Å^3
• Polar Surface Area: 117.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C; 160-162 °C; 160-162 °C(lit.); 160-162°C
• Flash Point: >100°C
• Hydrophobicity(logP): 1.211

Safety Information

• Storage Warning: Toxic/Light Sensitive/Keep Cold
• RTECS: BX9200100
• European Hazard Symbols: Toxic (T)
• UN Number: 1596
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-33
• Safety Statements: 28-37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373
• GHS Precautionary statements: 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%; 97%
• Grade: purum
• Impurities: ~2% 3-nitroaniline
• Linear Formula: (O2N)2C6H3NH2

DETAILS

MP Biomedicals - 05213231

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D193402

Packaging
10 g in glass bottle