4-methyl-1,2-dinitrobenzene

• ChemBase ID: 108010
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3
• InChIKey: INYDMNPNDHRJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2-dinitrobenzene
• IUPAC Traditional name: 1,2-DINO2 4-methyl benzene
• Synonyms: 3,4-DINITROTOLUENE; 3,4-Dinitrotoluene; 4-Methyl-1,2-dinitrobenzene; 3,4-二硝基甲苯

Database IDs

• CAS Number: 610-39-9
• EC Number: 210-222-1
• MDL Number: MFCD00007270
• PubChem SID: 24848883; 162093794
• PubChem CID: 11883

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: 15.974821 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57 °C(lit.); 59°C
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: XT2100000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 3454
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 45-23/24/25-48/22-51/53-62-68; R:22-58
• Safety Statements: 53-45-61; S:36/37/39-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H341-H350-H361f-H373-H411
• GHS Precautionary statements: P201-P261-P273-P280-P301 + P310-P311
• 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: 97%; 99%
• Linear Formula: CH3C6H3(NO2)2

DETAILS

MP Biomedicals - 05205739

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 148121

Packaging
5 g in glass bottle