1,2-dinitrobenzene

• ChemBase ID: 108166
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: [O-][N+](=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H
• InChIKey: IZUKQUVSCNEFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dinitrobenzene
• IUPAC Traditional name: o-dinitrobenzene
• Synonyms: 1,2-Dinitrobenzene; 1,2-Dinitrobenzene; O-DINITROBENZENE; 1,2-二硝基苯

Database IDs

• CAS Number: 528-29-0
• EC Number: 208-431-8
• MDL Number: MFCD00007093
• Beilstein Number: 642224
• PubChem SID: 24866269; 24858229; 24847736; 162095118
• PubChem CID: 10707

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8532141
• LogD (pH = 7.4): 1.8532141
• Log P: 1.8532141
• Molar Refractivity: 40.7074 cm^3
• Polarizability: 14.237272 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117 °C; 114-117 °C(lit.); 116 - 118°C; 116-117 °C
• Boiling Point: 319 °C/773 mmHg(lit.)
• Flash Point: 150 °C; 302 °F
• Hydrophobicity(logP): 1.628

Safety Information

• RTECS: CZ7450000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 3443
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-33-50/53
• Safety Statements: 28.1-36/37-45-60-61; 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300 +H310 + H330-H373-H410; H300-H310-H330-H373-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3443 6.1/PG 2

Product Information

• Purity: ≥97.0% (HPLC); ≥99%; ≥99.0% (HPLC); 95%; 97%
• Grade: analytical standard, for environmental analysis; puriss. p.a.; technical
• Impurities: ≤0.5% 1,3- and 1,4-dinitrobenzene; ≤1.0% 1,3- and 1,4-dinitrobenzene (HPLC)
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Loss on Drying: ≤0.5% loss on drying
• Quality: for the detection of sugar
• Linear Formula: C6H4(NO2)2

DETAILS

MP Biomedicals - 05206304

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126632

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 302066

Packaging
1, 5 g in glass bottle