1,2-dimethoxy-4,5-dinitrobenzene

• ChemBase ID: 85340
• Molecular Formular: C8H8N2O6
• Molecular Mass: 228.15892
• Monoisotopic Mass: 228.03823599
• SMILES: [N+](=O)(c1c(cc(c(c1)OC)OC)[N+](=O)[O-])[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3
• InChIKey: WFDHPWTYKOAFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethoxy-4,5-dinitrobenzene
• IUPAC Traditional name: 1,2-dimethoxy-4,5-dinitrobenzene
• Synonyms: 4,5-Dinitrocatechol dimethyl ether; 1,2-Dimethoxy-4,5-dinitrobenzene; 1,2-Dimethoxy-4,5-dinitrobenzene; 1,2-二甲氧基-4-二硝基苯

Database IDs

• CAS Number: 3395-03-7
• EC Number: 000-000-0
• MDL Number: MFCD00082695
• Beilstein Number: 2055812
• PubChem SID: 162072456
• PubChem CID: 222989

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5378717
• LogD (pH = 7.4): 1.5378717
• Log P: 1.5378717
• Molar Refractivity: 51.6254 cm^3
• Polarizability: 19.3675 Å^3
• Polar Surface Area: 104.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.41764

PROPERTIES

Physical Property

• Melting Point: 131-134°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 98%