2,4,5-Trichloronitrobenzene CAS#: 89-69-0; ChemWhat Code: 79101
Identification
| Product Name | 2,4,5-Trichloronitrobenzene |
| IUPAC Name | 1,2,4-trichloro-5-nitrobenzene |
| Molecular Structure |  |
| CAS Registry Number | 89-69-0 |
| EINECS Number | 207-322-2 |
| MDL Number | MFCD00007072 |
| Beilstein Registry Number | No data available |
| Synonyms | 1,2,4-Trichlor-5-nitrobenzol;1,2,4-Trichloro-5-nitrobenzène;2,4,5-TRICHLORONITROBENZENE;Benzene, 1,2,4-trichloro-5-nitro-; “2,4,5-TRICHLORONITROBENZENE” |
| Molecular Formula | C6H2Cl3NO2 |
| Molecular Weight | 226.45 |
| InChI | InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H |
| InChI Key | IBRBMZRLVYKVRF-UHFFFAOYSA-N |
| Canonical SMILES | c1c(c(cc(c1Cl)Cl)Cl)[N+](=O)[O-] |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US4140719 | Solid-liquid phase transfer catalysis improved method of preparing 2,4-difluoroaniline | 1979 |
| US4927980 | Catalytic method for producing fluoroaromatic compounds using branched alkyl pyridinium salts | 1990 |
| US4973772 | Catalytic method for producing fluoroarmatic compounds using substituted pyridinium salts | 1990 |
Physical Data
| Appearance | White solid |
| Solubility | It is soluble in water as well as soluble in alcohol, benzene. |
| Flash Point | 170ºC |
| Refractive index | 1.6300 (estimate) |
| Melting Point, °C | Solvent (Melting Point) |
| 57 – 58.5 | ethanol |
| 56 | ethanol |
| 57 | ethanol |
| 55 | methanol |
| 57 – 59 | hexane |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 150 – 155 | 15 |
| 288 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.79 | 22 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 500 |
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | 125 |
| Chemical shifts | 1H | CDCl3 | 200 |
| Chemical shifts | 13C | CDCl3 | |
| NMR |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | KBr | 1449 – 446 cm**(-1) |
| Bands | KBr | 3092 – 441 cm**(-1) |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) |
| Spectrum | ||
| Absorption maxima | CCl4 | lambda max:<260 nm. |
| Description (Raman Spectroscopy) | Comment (Raman Spectroscopy) |
| Bands | |
| Spectrum | einer Loesung in Tetrachlormethan |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: 1,2,4-Trichlorobenzene With sulfuric acid; potassium nitrate at 0 – 50℃; for 3h; Stage #2: With sodium hydroxide In water at 0℃; | 96% |
| With sodium nitrate; sulfuric acid at 40℃; for 3h; | 94% |
| With nitric acid In water at 0 – 20℃; for 3h; | 79% |
| With nitric acid |
Safety and Hazards
| Pictogram(s) |    |
| Signal | Danger |
| GHS Hazard Statements | H301 (97.44%): Toxic if swallowed [Danger Acute toxicity, oral] H312+H332 (97.44%): Harmful in contact with skin or if inhaled [Warning Acute toxicity, dermal; acute toxicity, inhalation] H312 (97.44%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (97.44%): Harmful if inhaled [Warning Acute toxicity, inhalation] H400 (97.44%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (97.44%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P312, P304+P340, P312, P321, P322, P330, P363, P391, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Not dangerous goods |
| Under the room temperature and away from light | |
| HS Code | 293929 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Use Pattern |
| 2,4,5-Trichloronitrobenzene CAS#: 89-69-0 The title comp. has significant acute toxicity; potential mutagen and skin sensitizer; should be handled carefully |
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