1-methyl-2,4-dinitrobenzene

• ChemBase ID: 108017
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
• InChIKey: RMBFBMJGBANMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dinitrobenzene
• IUPAC Traditional name: rcra waste number U105; 2,4-dinitrotoluene
• Synonyms: 2,4-Dinitrotoluene; 2,4-DINITROTOLUENE; 2,4-二硝基甲苯

Database IDs

• CAS Number: 121-14-2
• EC Number: 204-450-0
• MDL Number: MFCD00007172
• Beilstein Number: 1912834
• PubChem SID: 24866463; 24846543; 162094081; 24869585
• PubChem CID: 8461
• CHEBI ID: 920
• CHEMBL: 259865
• Chemspider ID: 8150
• KEGG ID: C11006
• Wikipedia Title: 2,4-Dinitrotoluene

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: 15.971667 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale yellow to orange crystalline solid
• Melting Point: 67-70 °C(lit.); 67-70°C; 69.9°C; 70 °C
• Boiling Point: 300°C dec.; 319.5°C; Decomposes at 250–300 °C
• Flash Point: 155 °C; 207°C(404°F); 311 °F
• Density: 1.52 g/cm^3; 1.521
• Vapor Pressure: 1 mmHg ( 102.7 °C)

Safety Information

• RTECS: XT1575000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: raztopljen: 1600; teko? ali trden: 2038; 3454; UN3454
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 45-23/24/25.1-48/22.1-51/53-62-68; 45-23/24/25-48/22-50/53-62-68; 45-23/24/25-48/22-62-68-50/53; R:23/24/25-40-45-48/22-51/53-62
• Safety Statements: 53.1-45-61; 53-45-60-61; S:45-53-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• Friction Sensitivity: Very low
• Shock Sensitivity: Insensitive
• GHS Hazard statements: H301-H310-H330-H350-H341-H361-H373-H400-H410; H301-H311-H331-H341-H350-H361f-H373-H411
• GHS Precautionary statements: P201-P273-P281-P308 + P313; P260-P301+P310-P304+P340-P320-P330-P361-P405-P501A
• Personal Protective Equipment: 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: 95%; 97%
• Grade: analytical standard, for environmental analysis; technical
• Contains: ~10% water as stabilizer
• Quality: moistened with water
• Linear Formula: CH3C6H3(NO2)2

DETAILS

MP Biomedicals - 05205758

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 101397

Packaging
1 kg in poly bottle
100 g in poly bottle
5 g in glass bottle