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4-Nitrophthalonitrile

4-Nitrophthalonitrile Structure
4-Nitrophthalonitrile structure
CAS No.
31643-49-9
Chemical Name:
4-Nitrophthalonitrile
Synonyms
4-NITROPHTHALONITRILE;4NPN;4-NITROPHTALONITRILE;4-Nitrophthalodinitrile;4-nitro phthalic nitrile;ROXA-012;RSYY（Avanafil)-57;TIMTEC-BB SBB008410;4-nitro-phthalonitril;p-nitrophthalonitrile
CBNumber:
CB9102334
Molecular Formula:
C8H3N3O2
Molecular Weight:
173.13
MDL Number:
MFCD00040301
MOL File:
31643-49-9.mol
MSDS File:
SDS
TDS File:
TDS
Last updated:2026-06-29 20:13:11
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4-Nitrophthalonitrile Properties

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
Major Application diagnostic assay manufacturing
hematology
histology
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)
EWG's Food Scores 1
EPA Substance Registry System 1,2-Benzenedicarbonitrile, 4-nitro- (31643-49-9)
UNSPSC Code 12171500
NACRES NA.47

SAFETY

Risk and Safety Statements

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H302-H315-H319-H335
Precautionary statements  P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs Respiratory system
PPE dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes  Xn
Risk Statements  22-36/37/38-20/21/22
Safety Statements  26-36
WGK Germany  3
RTECS  TI8576000
TSCA  TSCA listed
HS Code  29269090
Storage Class 11 - Combustible Solids
Hazard Classifications Acute Tox. 4 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
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.
REACH Registrations Active
NFPA 704
1
2 0

4-Nitrophthalonitrile price More Price(76)

Manufacturer Product number Product description CAS number Packaging Price Updated Buy
Sigma-Aldrich 330590 4-Nitrophthalonitrile 99% 31643-49-9 5g $174 2026-04-30 Buy
TCI Chemical N0524 4-Nitrophthalonitrile >98.0%(GC) 31643-49-9 25g $68 2026-04-30 Buy
TCI Chemical N0524 4-Nitrophthalonitrile >98.0%(GC) 31643-49-9 100g $240 2026-04-30 Buy
Biosynth FN36858 4-Nitrophthalonitrile 31643-49-9 250g $302.5 2026-06-04 Buy
Biosynth FN36858 4-Nitrophthalonitrile 31643-49-9 500g $480 2026-06-04 Buy
Product number Packaging Price Buy
330590 5g $174 Buy
N0524 25g $68 Buy
N0524 100g $240 Buy
FN36858 250g $302.5 Buy
FN36858 500g $480 Buy

4-Nitrophthalonitrile Chemical Properties, Uses, 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.
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.

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 synthesis

13138-53-9
31643-49-9
Synthesis of 4-Nitrophthalonitrile from 4-Nitrophthaldiamide

4-Nitrophthalonitrile Preparation Products And Raw materials

Raw materials

1H-Isoindol-1-one, 3-hydroxy- 1,2-Benzenedicarbonyl dichloride,4-nitro- 3-Nitrophthalonitrile 4-Nitrophthaldiamide 4-Nitrophthalimide
Phthalonitrile 4-Nitrophthalic acid Trifluoroacetic anhydride Water 1,4-Dioxane

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Preparation Products

4-Hydroxyphthalic acid 4-Phenoxyphthalonitrile 4-Hydroxyphthalonitrile 4-Hydroxyphthalic anhydride methyl 2-(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxamido)acetate
ROXA-016

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4-Nitrophthalonitrile Suppliers

Global Suppliers ( 556)
Supplier Tel Email Country ProdList Advantage
Hubei XinghengKang Chemical Technology Co., Ltd. 027-88878869 18162384755 xhkhu2014@163.com China 240 58
Shanghai Taijilin Industrial Co., Ltd. 02150630626 17717886015 kate@tajilin.com China 1341 58
Jinan Dexinjia Bio&Tech Co., Ltd 0531-82375880 15098789112 3845379039@qq.com China 1457 58
Nantong Xiaochang Pharmaceutical Trading Co., Ltd. 0513-82104991 15716298942 sales11@btcpharm.com China 860 58
Jiangsu 01 Industrial Co., Ltd 0523-87653988 15105181882 519181683@qq.com China 131 58
Changsha Changtang Import and Export Co., LTD 18942506900 18942506900 492657010@qq.com China 995 58
SHANDONG XINGRUNDA CHEMICAL CO.,LTD 0534-18615348689 18615348689 hclt1978@163.com China 35 58
Shanghai Boyle Chemical Co., Ltd. 021-50182298 021-50180596 sales@boylechem.com China 2202 55
J & K SCIENTIFIC LTD. 18210857532 18210857532 jkinfo@jkchemical.com China 96815 76
Changzhou Sunchem Pharmaceutical Chemical Material Co.,Ltd. 0519-85195575 15861192208;15861192208;13685253038 850305@sunkechem.com China 72 69
Supplier Advantage
Hubei XinghengKang Chemical Technology Co., Ltd. 58
Shanghai Taijilin Industrial Co., Ltd. 58
Jinan Dexinjia Bio&Tech Co., Ltd 58
Nantong Xiaochang Pharmaceutical Trading Co., Ltd. 58
Jiangsu 01 Industrial Co., Ltd 58
Changsha Changtang Import and Export Co., LTD 58
SHANDONG XINGRUNDA CHEMICAL CO.,LTD 58
Shanghai Boyle Chemical Co., Ltd. 55
J & K SCIENTIFIC LTD. 76
Changzhou Sunchem Pharmaceutical Chemical Material Co.,Ltd. 69

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4-Nitrophthalonitrile pictures 2026-09-20 4-Nitrophthalonitrile
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4-Nitrophthalonitrile Spectrum

4-Nitrophthalonitrile(31643-49-9)1HNMR4-Nitrophthalonitrile(31643-49-9)Raman4-Nitrophthalonitrile(31643-49-9)FT-IR4-Nitrophthalonitrile(31643-49-9)IR

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4-nitro-2-benzenedicarbonitrile 4-nitro-phthalonitril 4-Nitrophthalonitrile, 4-Nitrobenzene-1,2-dicarbonitrile 4-Nitrophthalonitrile, 99% 25GR 3,4-Dicyanonitrobenzene, 4-Nitrobenzene-1,2-dicarbonitrile Febuxostat Impurity 11 4-Nitrobenzene-1,2-dicarbonitrile 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 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- ROXA-012 Febuxostat related Compound 1 4-Nitrophthalonitrile> 5-Nitrobenzene-1,2-dicarbonitrile ISO 9001：2015 REACH 4-Nitrophthalonitrile (ASAP) 4-Nitrophthalonitrile CAS 31643-49-9 5-Nitrobenzene-1, 2-Dicarbonitrile Febuxostat Impurities8 4-nitro phthalic nitrile 4-NITROPHTHALONITRILE 4-NITROPHTALONITRILE RSYY（Avanafil)-57 4-Nitrophthalonitrile, 97% p-nitrophthalonitrile 4NPN 4-Nitrophthalodinitrile 31643-49-9 31364-49-9 31643-49-2 O2NC6H312CN2 Phthalonitriles (Building Blocks for Phthalocyanines) Phthalonitriles & Naphthalonitriles Organic Building Blocks Nitrogen Compounds Cyanides/Nitriles C8 to C9 Building Blocks N Stains and Dyes Stains&Dyes, A to C8 to C9 Cyanides/Nitriles Nitrogen Compounds Aromatic Nitriles Functional Materials