2,4-Dinitrochlorobenzene CAS#: 97-00-7; ChemWhat Code: 1288257
Identification
| Product Name | 2,4-Dinitrochlorobenzene |
| IUPAC Name | 1-chloro-2,4-dinitrobenzene |
| Molecular Structure |  |
| CAS Registry Number | 97-00-7 |
| EINECS Number | No data available |
| MDL Number | MFCD00007075 |
| Beilstein Registry Number | No data available |
| Synonyms | 1-chloro-2,4-dinitro-benzene, 1-chloro-2,4-dinitrobenzene, 1-Chlor-2,4-dinitrobenzol |
| Molecular Formula | C6H3ClN2O4 |
| Molecular Weight | 202.55 |
| InChI | InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H |
| InChI Key | VYZAHLCBVHPDDF-UHFFFAOYSA-N |
| Canonical SMILES | c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])Cl |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN112094165 | Method for preparing biaromatic compound by Suzuki coupling reaction (by machine translation) | 2020 |
| WO2016/118450 | NITRATION OF AROMATIC COMPOUNDS | 2016 |
| US2013/225587 | COMPOUND FOR INCREASING KINASE ACTIVE AND APPLICATION THEREOF | 2013 |
| WO2004/74234 | PROCESS FOR THE PREPARATION OF N-SUBSTITUTED FORMAMIDES | 2004 |
| US6403850 | Inhibition of polymerization of unsaturated monomers | 2002 |
Physical Data
| Appearance | Powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 53 | methanol, water |
| 54 | methanol |
| 52 | |
| 50.5 | ethanol |
| 50 – 51 | diethyl ether |
| Boiling Point, °C | Pressure (Boiling Point), Torr | Comment (Boiling Point) |
| 120 – 130 | 0.3 | |
| 158 – 160 | 1 | |
| 315 | Decomposition.α-Form, stabile Form. | |
| 315 | 762 | β-Form, labile Form. |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.5924 – 1.5763 | 589 | 45 – 80 |
| 1.5582 | 656.3 | 99.4 |
| 1.5859 | 486.1 | 99.4 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.701 | ||
| 1.8 | ||
| 1.4717 | 4 | 99.4 |
| 1.4439 | 4 | 125 |
| 1.4706 | 4 | 100 |
| 1.4982 | 4 | 175 |
| 1.6867 | 16.5 |
| Description (Adsorption (MCS)) | Temperature (Adsorption (MCS)), °C | Partner (Association (MCS)) |
| Adsorption | 25 | Yangtse River sediment |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Association with compound | N,N-dimethyl-formamide | activated (heated to 120 °C under 1 mm pressure for10 h) {[Tb(L)(N,N’-dimethylacetamide)]·(N,N’-dimethylacetamide)·(0.5H2O)}n | |
| Association with compound | tetrachloromethane | 22 | N,N,N,N,N,N-hexamethylphosphoric triamide |
| Association with compound | tetrachloromethane | 29.84 | aniline |
| IR spectrum of the complex | 5-amino-1H-indole | ||
| UV/VIS spectrum of the complex | 5-amino-1H-indole | ||
| IR spectrum of the complex | 2-[(1H-indol-5-ylimino)-methyl]-phenol | ||
| UV/VIS spectrum of the complex | 2-[(1H-indol-5-ylimino)-methyl]-phenol |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | |
| Chemical shifts, Spectrum | 1H | 25 | 300 | |
| Chemical shifts, Spectrum | 1H | water-d2, acetonitrile | 25 | 75 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | ||
| CP (Cross Polarization), MAS (Magic-Angle Spinning), Chemical shifts | 13C | 26.48 | 100.7 | |
| Spectrum | 1H | dimethylsulfoxide-d6, aq. KOH | 2 | |
| Spin-spin coupling constants | CDCl3 | 24.9 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands, Spectrum | 1-methyl-pyrrolidin-2-one | |
| Bands | potassium bromide | |
| Bands | KBr | |
| Spectrum | cryst. | |
| Bands | CHCl3 | 1348 cm**(-1) |
| Spectrum | CS2 | 5000 – 667 cm**(-1) |
| Spectrum | nujol | 3448 – 3030 cm**(-1) |
| Description (Mass Spectrometry) |
| GCMS (Gas chromatography mass spectrometry), EI (Electron impact), Spectrum |
| electron impact (EI), spectrum |
| spectrum, chemical ionization (CI) |
| spectrum, electron impact (EI) |
| spectrum |
| fragmentation pattern, chemical ionization (CI) |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| aq. phosphate buffer | 340 | |
| Spectrum | water | |
| 1-methyl-pyrrolidin-2-one | 372 | |
| Spectrum | dimethyl sulfoxide | 353 |
| Spectrum | dimethylsulfoxide | |
| cyclohexane | 259.74, 231.75 | |
| Spectrum | H2O | |
| Absorption maxima | ethanol | 250 |
| UV/VIS | ||
| Absorption maxima | ethanol | 240 |
Route of Synthesis (ROS)
| Conditions | Yield |
| In neat (no solvent) at 30℃; for 0.416667h; Reagent/catalyst; Green chemistry; | 82% |
| With sodium hydroxide; tetra(n-butyl)ammonium hydroxide In water; acetonitrile at 20℃; for 8h; Condensation; | 70% |
| Stage #1: 4-nitro-aniline With sodium hydride In mineral oil at 20℃; for 3h; Stage #2: 1-chloro-2,4-dinitro-benzene In N,N-dimethyl-formamide at 20℃; for 24h; | 52% |
| With copper(l) iodide; potassium carbonate; nitrobenzene at 100℃; | |
| With ethanol at 150℃; |
Safety and Hazards
| Pictogram(s) |    |
| Signal | Danger |
| GHS Hazard Statements | H301: Toxic if swallowed [Danger Acute toxicity, oral] H311: Toxic in contact with skin [Danger Acute toxicity, dermal] H331: Toxic if inhaled [Danger Acute toxicity, inhalation] H373 **: Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: 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 | P260, P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P311, P312, P314, P321, P322, P330, P361, P363, P391, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Use Pattern |
| 2,4-Dinitrochlorobenzene CAS#: 97-00-7 as Pharmaceuticals |
| 2,4-Dinitrochlorobenzene CAS#: 97-00-7 as a vaginal yeast infection |
| increasing PBMC interferon gamma expression in response to a viral or fungal immune stimulus |
| increasing peripheral blood mononuclear cell (PBMC) expression of interferon gamma in response to a viral or fungal immune stimulus in a person |
| infection of the skin or mucous membrane or causes lesions on the skin or mucous membrane |
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