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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