Terephthalonitrile
Terephthalonitrile
CAS: 623-26-7
Molecular Formula: C8H4N2
Terephthalonitrile - Names and Identifiers
| Name | Terephthalonitrile |
| Synonyms | 1,4-Benzodinitrile 1,4-Dycyanobenzene Terephthalonitrile 1,4-Dicyanobenzene Terephthaloyl nitrile 1,4-Benzendikarbonitril 1,4-Benzenedicarbonitrile benzene-1,4-dicarbonitrile Terephthalodinitrile for synthesis |
| CAS | 623-26-7 |
| EINECS | 210-783-2 |
| InChI | InChI=1/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H |
Terephthalonitrile - Physico-chemical Properties
| Molecular Formula | C8H4N2 |
| Molar Mass | 128.13 |
| Density | 1.3g/cm3(25℃) |
| Melting Point | 221-225 °C (lit.) |
| Boling Point | 227.54°C (rough estimate) |
| Flash Point | 142.8°C |
| Water Solubility | 0.08 g/L (23 ºC) |
| Solubility | Chloroform (Slightly), DMSO (Slightly) |
| Vapor Presure | 0.00217mmHg at 25°C |
| Vapor Density | 4.42 |
| Appearance | White crystal |
| Color | White to light yellow |
| Exposure Limit | NIOSH: IDLH 25 mg/m3 |
| BRN | 1072210 |
| Storage Condition | Sealed in dry,Room Temperature |
| Stability | Stable. Incompatible with strong acids, strong bases, strong oxidizing agents, strong reducing agents. |
| Refractive Index | 1.6231 (estimate) |
| MDL | MFCD00001810 |
| Physical and Chemical Properties | properties white needle-like crystals or powders. |
| Use | For Organic synthesis |
Terephthalonitrile - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S24/25 - Avoid contact with skin and eyes. |
| UN IDs | 3439 |
| WGK Germany | 2 |
| RTECS | CZ1925000 |
| TSCA | Yes |
| HS Code | 29269095 |
| Hazard Class | 6.1(b) |
| Packing Group | III |
| Toxicity | LD50 orl-rat: >6400 mg/kg ZAARAM 19,225,69 |
Terephthalonitrile - Nature
Open Data Verified Data
colorless needle crystal. Melting point 225 °c. The relative density was 1. 30. Insoluble in water, slightly soluble in ethanol and hot ether, soluble in hot benzene and hot acetic acid.
Last Update：2024-01-02 23:10:35
Terephthalonitrile - Preparation Method
Open Data Verified Data
- The dipentene is oxidized by ammonia in a fluidized bed reactor with alumina or silica gel as a carrier, impregnated with V2 05, Cr2 03 and phosphoric acid catalysts, and the reaction temperature is 380 ℃, reaction pressure 0. 09MPa.
- ammonia oxidation of p-xylene.
Last Update：2022-01-01 10:54:56
Terephthalonitrile - Introduction
Solubility: 0.08g/l water (23°C), 15.3g/l acetone, soluble in methanol.
Last Update：2022-10-16 17:27:19
Terephthalonitrile - Application
Open Data Verified Data
mainly used in the production of polyester resin and polyester fiber.
Last Update：2025-08-19 16:24:40
Terephthalonitrile - Safety
Open Data Verified Data
- toxic. Irritation of the respiratory tract and mucous membranes. It is extremely toxic to the central nervous system. Can also be absorbed through the skin and cause poisoning. Inhalation or contact with the skin should be avoided. Production equipment should be closed. The operator should wear protective gear.
- packaged in iron drum. Store in a dry, ventilated place. Hazardous materials shall be stored and transported according to regulations.
Last Update：2025-06-10 22:55:16
Terephthalonitrile - Reference Information
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Application | terephthalonitrile is a phthalonitrile compound. Phthalonitrile is an important chemical product, mainly containing isophthalonitrile, phthalonitrile or terephthalonitrile; As an excellent reaction intermediate in organic chemistry, aromatic nitrile compounds have been widely used in biology, medicine, pesticide, functional materials and other fields. terephthalonitrile is also an important chemical organic raw material, P-xylylenediamine can be obtained by hydrogenation of terephthalonitrile, which is an important raw material of polyamide and also a good epoxy resin curing agent; terephthalic acid can be obtained by hydrolysis of terephthalonitrile, which can be used to produce polyester resin, polyester fiber, film, insulating paint, engineering plastics and plasticizers, etc, can be used for the synthesis of herbicides, pesticides and drugs. |
| preparation | S11: Add 1, 4-dibromobenzene (1.17g,5.0mmol), copper cyanide (4.50g,50.0mmol) and 50ml of dry N,N-dimethylformamide. S22: the mixture under argon was reacted at 180 °c for 48 hours. after cooling to room temperature, the solvent of N,N-dimethylformamide was removed by vacuum distillation, the resulting solid was dissolved in DCM and washed with brine, then the mixture was extracted three times with DCM. The organic phase was collected and dried over mgso4. After removal of the solvent, the crude product was purified by column chromatography and recrystallized several times from DCM/hexane to give the product. 1H NMR (7.88 MHz,CDCl3,ppm):δ = 7.84-7.82 (m,2H), 7.78-(m,2H). |
| Use | for organic synthesis for the production of pharmaceuticals. An important organic intermediate, widely used in medicine, fuel |
| production method | at present, the production of terephthalonitrile has two process routes: p-xylene as raw material and dipentene as raw material. At present, China uses the production process of p-xylene as raw material. The reaction was carried out in a fluidized bed, and the catalyst was B2O5-Cr2O3-MoO3-P2O5-SiO2, and the coarse pore micro-shaped silica gel was used as the carrier. The ammonia oxidation was carried out at 375-390 ° C. For a contact time of about 2H, the weight ratio of p-xylene to ammonia was 1:6-8, and the average yield was about 95%. |
| category | toxic substances |
| toxicity grade | poisoning |
| Acute toxicity | intraperitoneal-rat LD50: 4004 mg/kg; Intraperitoneal-mouse LD50: 699 mg/kg |
| stimulation data | eyes-rabbits 500 mg/24 h mild |
| flammability hazard characteristics | flammability; Toxic NOx and cyanide fumes from combustion |
| storage and transportation characteristics | ventilation and low temperature drying |
| fire extinguishing agent | dry powder, foam, sand, carbon dioxide, water mist |
Last Update：2024-04-09 21:11:58
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