3,5-Dinitrobenzonitrile
- CAS NO.:4110-35-4
- Empirical Formula: C7H3N3O4
- Molecular Weight: 193.12
- MDL number: MFCD00007228
- EINECS: 223-889-9
- SAFETY DATA SHEET (SDS)
- Update Date: 2023-04-27 16:27:43
What is 3,5-Dinitrobenzonitrile?
Chemical properties
yellow crystals or crystalline powder
Preparation
In a well-ventilated hood, diphosgene (2 mL) was added dropwise to a cold (0–5 C°), stirred solution of 3,5-dinitrobenzamide (2.1 g, 10 mmol) in trimethyl phosphate (6.3 mL). The reaction mixture was then slowly heated to 60 C° for 5 min to ensure completion of the reaction and also to distil off any generated phosgene. After cooling in an ice/water bath, the reaction mixture was vigorously stirred and iced water (10 mL) was added to destroy any traces of phosgene or chloroformate. The precipitated solid product was collected by filtration, washed with water to eliminate traces of HCl and trimethyl phosphate, and air-dried; yield: 1.88 g (96%), mp 127–129 C°. Recrystallization from diisopropyl ether gave an analytically pure product, mp 130–131 C°.
The same authors also reported that alkyl, benzylic, aryl, and heteroaryl aldoximes bearing various functionalities could be readily converted to the corresponding nitriles using diphosgene in good yields of 82–96%.
Synthesis Reference(s)
Tetrahedron Letters, 27, p. 2203, 1986 DOI: 10.1016/S0040-4039(00)84487-1
Properties of 3,5-Dinitrobenzonitrile
Melting point: | 126-130 °C(lit.) |
Boiling point: | 329.31°C (rough estimate) |
Density | 1.6504 (rough estimate) |
refractive index | 1.5500 (estimate) |
storage temp. | Sealed in dry,Room Temperature |
Water Solubility | Insoluble in water |
form | powder to crystal |
color | White to Yellow to Green |
CAS DataBase Reference | 4110-35-4(CAS DataBase Reference) |
NIST Chemistry Reference | Benzonitrile, 3,5-dinitro-(4110-35-4) |
Safety information for 3,5-Dinitrobenzonitrile
Signal word | Warning |
Pictogram(s) |
Flame Flammables GHS02 Skull and Crossbones Acute Toxicity GHS06 Exclamation Mark Irritant GHS07 Health Hazard GHS08 |
GHS Hazard Statements |
H228:Flammable solids H301:Acute toxicity,oral H302:Acute toxicity,oral H312:Acute toxicity,dermal H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H332:Acute toxicity,inhalation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation H373:Specific target organ toxicity, repeated exposure |
Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P240:Ground/bond container and receiving equipment. P241:Use explosion-proof electrical/ventilating/lighting/…/equipment. P260:Do not breathe dust/fume/gas/mist/vapours/spray. P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. P501:Dispose of contents/container to..… |
Computed Descriptors for 3,5-Dinitrobenzonitrile
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