1-methyl-2,3-dinitrobenzene

• ChemBase ID: 146395
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: Cc1cccc(c1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3
• InChIKey: DYSXLQBUUOPLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,3-dinitrobenzene
• IUPAC Traditional name: 2,3-dinitrotoluene
• Synonyms: 2,3-Dinitrotoluene; 2,3-二硝基甲苯

Database IDs

• CAS Number: 602-01-7
• EC Number: 210-013-5
• MDL Number: MFCD00007178
• Beilstein Number: 2212428
• PubChem SID: 24848563; 162240592; 24869584
• PubChem CID: 11761

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: 45.7486 cm^3
• Polarizability: 15.976531 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61 °C(lit.)

Safety Information

• RTECS: XT1400000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3454
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 45-23/24/25-48/22-50/53-62-68
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H341-H350-H361f-H373-H410
• GHS Precautionary statements: P201-P261-P273-P280-P301 + P310-P311
• 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: 99%
• Grade: analytical standard, for environmental analysis
• Linear Formula: CH3C6H3(NO2)2

DETAILS

Sigma Aldrich - 147567

Packaging
5, 25 g in glass bottle