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HomeProduct name list4-Nitrophthalonitrile

4-Nitrophthalonitrile

  • CAS NO.:31643-49-9
  • Empirical Formula: C8H3N3O2
  • Molecular Weight: 173.13
  • MDL number: MFCD00040301
  • EINECS: 250-748-9
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-09-05 22:20:32
4-Nitrophthalonitrile Structural

What is 4-Nitrophthalonitrile?

Chemical properties

light yellow, light greenish or light grey to

The Uses of 4-Nitrophthalonitrile

4-Nitrophthalonitrile is a useful chemical in organic synthesis. Dyes and metabolites.

What are the applications of Application

4-Nitrophthalonitrile is used in organic synthesis to prepare compounds such as 4-Hydroxyphthalic anhydride, 4-hydroxyphthalonitrile, 4,4′-oxybis-(phthalonitrile), tetracyano diphenyl ether and phenol.

Preparation

Synthesis of 4-Nitrophthalonitrile: SOCl2 (83.5 mL. 1.144 mol) was added dropwise under nitrogen purge to dry DMF (200 mL) which had been cooled to 0-5 °C. The solution was allowed to stir for 15 min at 0-5 °C. The 4-nitrophthalamide (60.1 g, 0.286 mol) was then added and the solution was allowed to slowly warm to room temperature and react for 18 h under nitrogen purge. The solution was then slowly added to ice water to crystallize and precipitate the product. The 4-nitrophthalonitrile was collected using vacuum filtration, washed with ice cold water, and allowed to air dry overnight; yield: 45.2 g (92%); m.p.: 141 °C (det. by DSC)
1 H NMR((CD3)2SO): 8.41 (dd, 1H), 8.67 (dd, 1H), 9.03 (dd, 1H) FTIR: 3091 (m, aromatic C-H stretch), 2242 (d, CN stretch), 1534 (s, asymmetric N=O stretch), 1349 (s, symmetric N=O stretch), 853 (s, C-N stretch)

Synthesis

4-Nitrophthalonitrile synthesized from phthalimide in three steps. The reaction time of ruthenium chloride and HZSM-5 catalysts was very shorter than ammonium molybdate and Hβ catalysts. The yield while we used ruthenium chloride and HZSM-5 catalysts were very higher than another.
Synthesis of 4-Nitrophthalonitrile
In a three necked flask, 70 mL of dry dimethylformamide (DMF) was cooled to 0 °C under a stream of nitrogen and 7.3 mL of thionyl chloride was added so that the internal temperature did not go beyond 5 °C. After addition, nitrogen flow was ceased and a calcium chloride tube was added to the top of flask. Meanwhile, the color of the medium was observed to be yellow. Then, 10 g (0.048 mol) of 4- nitrophthalamide was slowly added so that the internal temperature did not go beyond 5 °C. The mixture was stirred over ice bath for 1 hour. The mixture was stirred at room temperature for 2 hours and then poured over 500 g of ice-water. The precipitate was filtered and washed successively with water, 250 mL 5% sodium hydrogencarbonate solution, and water again and dried in a vacuum oven at 110-120 °C. Molecular formula: C8H3N3O2. Yield: 7.4 g (90%). Mp: 141 °C.

Properties of 4-Nitrophthalonitrile

Melting point: 142-144 °C(lit.)
Boiling point: 303.75°C (rough estimate)
Density  1.4553 (rough estimate)
refractive index  1.6500 (estimate)
storage temp.  Sealed in dry,Room Temperature
form  Crystalline Powder, Crystals and/or Chunks
color  Light yellow, light greenish or light gray to beige
Water Solubility  Sparingly soluble in water.(0.26 g/L) (25°C),
BRN  1877554
CAS DataBase Reference 31643-49-9(CAS DataBase Reference)
EPA Substance Registry System 1,2-Benzenedicarbonitrile, 4-nitro- (31643-49-9)

Safety information for 4-Nitrophthalonitrile

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes 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.
P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for 4-Nitrophthalonitrile

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