2-methyl-1,3-dinitrobenzene

• ChemBase ID: 78173
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: [N+](=O)(c1cccc(c1C)[N+](=O)[O-])[O-]
• Canonical SMILES: Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
• InChIKey: XTRDKALNCIHHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-dinitrobenzene
• IUPAC Traditional name: rcra waste number U106; 2,6-dinitrotoluene
• Synonyms: 2,6-Dinitrotoluene; 2-Methyl-1,3-dinitrobenzene; 1,3-Dinitro-2-methylbenzene; 2,6-Dinitrotoluene 99%; 2,6-二硝基甲苯

Database IDs

• CAS Number: 606-20-2
• EC Number: 210-106-0
• MDL Number: MFCD00007158
• Beilstein Number: 2052046
• PubChem SID: 24869587; 162042987; 24893591
• PubChem CID: 11813

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3666356
• LogD (pH = 7.4): 2.3666356
• Log P: 2.3666356
• Molar Refractivity: 43.7402 cm^3
• Polarizability: 15.973326 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-61 °C(lit.); 56-61°C; 58-65°C
• Boiling Point: 285°C; 285°C
• Flash Point: 206 °C; 206.7°C; 207°C(404°F); 402.8 °F

Safety Information

• Storage Warning: Toxic
• RTECS: XT1925000
• European Hazard Symbols: Toxic (T)
• UN Number: 3454; UN3454
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 45-23/24/25-48/22-52/53-62-68; 45-23/24/25-48/22-62-68-52/53
• Safety Statements: 53-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H341-H350-H361f-H373-H412; H301-H311-H331-H350-H341-H361-H373-H412
• GHS Precautionary statements: P201-P261-P273-P280-P301 + P310-P311; P260-P301+P310-P361-P302+P352-P405-P501A
• 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 3454 6.1/PG 2

Product Information

• Purity: 97%; 98%
• Grade: analytical standard, for environmental analysis
• Linear Formula: CH3C6H3(NO2)2

DETAILS

Sigma Aldrich - D200603

Packaging
25, 100 g in glass bottle