ChemicalBook > CAS DataBase List > 4-Nitrophthalonitrile

4-Nitrophthalonitrile

Product Name
4-Nitrophthalonitrile
CAS No.
31643-49-9
Chemical Name
4-Nitrophthalonitrile
Synonyms
4-NITROPHTHALONITRILE;4-NITROPHTALONITRILE;4NPN;4-nitro phthalic nitrile;ROXA-012;RSYY（Avanafil)-57;TIMTEC-BB SBB008410;4-nitro-phthalonitril;Febuxostat Impurity 11;Febuxostat Impurities8
CBNumber
CB9102334
Molecular Formula
C8H3N3O2
Formula Weight
173.13
MOL File
31643-49-9.mol
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4-Nitrophthalonitrile Property

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)
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Safety

Hazard Codes 
Xn
Risk Statements 
22-36/37/38-20/21/22
Safety Statements 
26-36
WGK Germany 
3
RTECS 
TI8576000
TSCA 
Yes
HS Code 
29269090
Toxicity
mouse,LD50,oral,500mg/kg (500mg/kg),SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTIONBEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION,Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(9), Pg. 92, 1987.
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Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Warning
Hazard statements

H302Harmful if swallowed

H315Causes skin irritation

H319Causes serious eye irritation

H335May cause respiratory irritation

Precautionary statements

P261Avoid breathing dust/fume/gas/mist/vapours/spray.

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P270Do not eat, drink or smoke when using this product.

P301+P312IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.

P302+P352IF ON SKIN: wash with plenty of soap and water.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

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N-Bromosuccinimide Price

Sigma-Aldrich
Product number
330590
Product name
4-Nitrophthalonitrile
Purity
99%
Packaging
5g
Price
$322
Updated
2024/03/01
TCI Chemical
Product number
N0524
Product name
4-Nitrophthalonitrile
Purity
>98.0%(GC)
Packaging
25g
Price
$68
Updated
2024/03/01
TCI Chemical
Product number
N0524
Product name
4-Nitrophthalonitrile
Purity
>98.0%(GC)
Packaging
100g
Price
$240
Updated
2024/03/01
Alfa Aesar
Product number
H33546
Product name
4-Nitrophthalonitrile, 97%
Packaging
1g
Price
$27.65
Updated
2024/03/01
Alfa Aesar
Product number
H33546
Product name
4-Nitrophthalonitrile, 97%
Packaging
10g
Price
$160.65
Updated
2024/03/01
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4-Nitrophthalonitrile Chemical Properties,Usage,Production

Chemical Properties

light yellow, light greenish or light grey to

Uses

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

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.

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.

4-Nitrophthalonitrile Preparation Products And Raw materials

Raw materials

Preparation Products

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View Lastest Price from 4-Nitrophthalonitrile manufacturers

Asia Chem I and E (Jiangsu) Co Ltd
Product
4-Nitrophthalonitrile 31643-49-9
Price
US $76.74/Kg/Drum
Min. Order
25Kg/Drum
Purity
99.50%HPLC
Supply Ability
3tons/month
Release date
2021-09-23
Baoji Guokang Bio-Technology Co., Ltd.
Product
5-Nitrobenzene-1,2-dicarbonitrile 31643-49-9
Price
US $148.00/KG
Min. Order
1KG
Purity
98%
Supply Ability
1-20mt
Release date
2021-06-04
Hebei Yanxi Chemical Co., Ltd.
Product
4-Nitrophthalonitrile 31643-49-9
Price
US $0.00/kg
Min. Order
1kg
Purity
0.99
Supply Ability
20tons
Release date
2023-10-13

31643-49-9, 4-NitrophthalonitrileRelated Search:

4-Nitrophthalic acid 4-(2-Methylpropoxy)-1,3-benzenedicarbothioaMide Febuxostat Impurity 8 isopropyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate ETHYL 2-(3-FORMYL-4-ISOBUTOXYPHENYL)-4-METHYLTHIAZOLE-5-CARBOXYLATE ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl thiazole-5-carboxylate 3-Cyano-4-isobutoxybenzoic acid FeBuxostat Impurity 33 Febuxostat impurity 37 Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate Febuxostat-d9 2-[3-(AMinocarbonyl)-4-(2-Methylpropoxy)phenyl]-4-Methyl-5-thiazolecarboxylic Acid 2-[3-Carboxy-4-(2-Methylpropoxy)phenyl]-4-Methyl-5-thiazolecarboxylic Acid 2-HYDROXY-THIOBENZAMIDE 3-Cyano-4-(2-methylpropoxy)benzenecarbothioamide Febuxostat Impurity 6 2-(3-cyano-4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid 4-ISOBUTOXY-BENZALDEHYDE

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