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;p-nitrophthalonitrile;Febuxostat Impurity 11
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
InChI: InChI=1S/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H
InChIKey: NTZMSBAAHBICLE-UHFFFAOYSA-N
SMILES: C1(C#N)=CC=C([N+]([O-])=O)C=C1C#N
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: $316.63
Updated: 2025/07/31

TCI Chemical

Product number: N0524
Product name: 4-Nitrophthalonitrile
Purity: >98.0%(GC)
Packaging: 25g
Price: $68
Updated: 2025/07/31

TCI Chemical

Product number: N0524
Product name: 4-Nitrophthalonitrile
Purity: >98.0%(GC)
Packaging: 100g
Price: $240
Updated: 2025/07/31

TRC

Product number: N900810
Product name: 4-Nitrophthalonitrile
Packaging: 2.5g
Price: $75
Updated: 2021/12/16

AK Scientific

Product number: J91491
Product name: 4-Nitrophthalonitrile
Packaging: 500g
Price: $180
Updated: 2021/12/16

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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.

References

[1] Acta Chemica Scandinavica, 1999, vol. 53, # 9, p. 714 - 720
[2] Materials Research Bulletin, 2016, vol. 75, p. 144 - 154
[3] Heterocycles, 1984, vol. 22, # 9, p. 2047 - 2052
[4] Patent: EP413415, 1991, A1
[5] Russian Chemical Bulletin, 2003, vol. 52, # 1, p. 150 - 153

4-Nitrophthalonitrile Preparation Products And Raw materials

Raw materials

Preparation Products

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View Lastest Price from 4-Nitrophthalonitrile manufacturers

Hebei Zhuanglai Chemical Trading Co Ltd

Product: 5-Nitrobenzene-12-dicarbonitrile 31643-49-9
Price: US $10.00/kg
Min. Order: 1kg
Purity: 99%
Supply Ability: 20 ton
Release date: 2024-12-17

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

Henan Aochuang Chemical Co.,Ltd.

Product: 4-Nitrophthalonitrile 31643-49-9
Price: US $0.00-0.00/kg
Min. Order: 1kg
Purity: 98%
Supply Ability: 1Ton
Release date: 2022-09-20

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

4-nitro-2-benzenedicarbonitrile

4-nitro-phthalonitril

4-nitro phthalic nitrile

4-Nitrophthalonitrile, 4-Nitrobenzene-1,2-dicarbonitrile

4-Nitrophthalonitrile, 99% 25GR

ROXA-012

3,4-Dicyanonitrobenzene, 4-Nitrobenzene-1,2-dicarbonitrile

Febuxostat Impurity 11

4-Nitrobenzene-1,2-dicarbonitrile

Febuxostat related Compound 1

PHTHALONITRILE, 4-NITRO-

TIMTEC-BB SBB008410

4-NITRO-1,2-BENZENE DICARBONITRILE

4-NITRO-1,2-DICYANOBENZENE

4-NITRO-O-BENZENEDINITRILE

4-NITROBENZENE-1,2-DINITRILE

4-NITROPHTHALIC ACID DINITRILE

4-NITROPHTHALONITRILE

3,4-DICYANO-1-NITROBENZENE

3,4-DICYANONITROBENZENE

5-Nitrobenzene-1,2-dicarbonitrile

1,2-DICYANO-4-NITROBENZENE

4-Nitrophthalonitrile99%

4-nitro-1,2-benzendicarbonitrile

4-Nitro-1,2-benzene-dicarbonitrile（4-nitrophthalonitrile）

4-nitro-2-benzenedicarbonitril

1,2-Benzenedicarbonitrile, 4-nitro-

4-NITROPHTALONITRILE

4-Nitrophthalonitrile&gt

4NPN

5-Nitrobenzene-1,2-dicarbonitrile ISO 9001：2015 REACH

4-Nitrophthalodinitrile

4-Nitrophthalonitrile (ASAP)

4-Nitrophthalonitrile CAS 31643-49-9 5-Nitrobenzene-1, 2-Dicarbonitrile

Febuxostat Impurities8

RSYY（Avanafil)-57

4-Nitrophthalonitrile, 97%

p-nitrophthalonitrile

31643-49-9

31643-49-2

31364-49-9

O2NC6H312CN2

Phthalonitriles (Building Blocks for Phthalocyanines)

Phthalonitriles & Naphthalonitriles

Organic Building Blocks

Nitrogen Compounds

Cyanides/Nitriles

C8 to C9

Building Blocks

Stains and Dyes

Stains&Dyes, A to

C8 to C9

Cyanides/Nitriles

Nitrogen Compounds

Aromatic

Nitriles

Functional Materials