91-15-6
1,2-Dicyanobenzene
CAS: 91-15-6
Molecular Formula: C8H4N2
91-15-6 - Names and Identifiers
| Name | 1,2-Dicyanobenzene |
| Synonyms | o-pdn[qr] Phthalonitrile O-Phthalonitrile o-Phthalodinitrile 2-Phthalodinitrile 1,2-Dicyanobenzene o-phthalodinitrile[qr] benzene-1,2-dicarbonitrile Benzene-1,2-dicarbonitrile PHTHALONITRILE (1,2-DICYANOBENZENE) Benzene-1,2-dicarbonitrile~1,2-Dicyanobenzene |
| CAS | 91-15-6 |
| EINECS | 202-044-8 |
| InChI | InChI=1/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H |
91-15-6 - Physico-chemical Properties
| Molecular Formula | C8H4N2 |
| Molar Mass | 128.13 |
| Density | 1.24 |
| Melting Point | 137-139 °C (lit.) |
| Boling Point | 227.54°C (rough estimate) |
| Flash Point | 162°C |
| Water Solubility | 0.56 g/L (25 ºC) |
| Solubility | benzene: 50mg/mL, clear |
| Vapor Presure | <1 Pa (25 °C) |
| Appearance | White crystal |
| Color | White to beige |
| Exposure Limit | ACGIH: TWA 1 mg/m3 |
| BRN | 775028 |
| PH | 7 (H2O) |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Incompatible with strong bases, strong acids, strong oxidizing agents, strong reducing agents. |
| Refractive Index | 1.6231 (estimate) |
| MDL | MFCD00001771 |
| Physical and Chemical Properties | White needle crystal. Melting point 141 ℃, soluble in ethanol, ether, chloroform and benzene, insoluble in water and petroleum. Can volatilize with water vapor. |
| Use | Widely used in the synthesis of phthalosulfonamide drugs, phthalocyanine pigments and dyes, high thermal resistance polyamide fibers, xylene-based, diisocyanate plastics and desulfurization catalysts |
91-15-6 - Risk and Safety
| Hazard Symbols | T - Toxic |
| Risk Codes | R25 - Toxic if swallowed R23/24/25 - Toxic by inhalation, in contact with skin and if swallowed. |
| Safety Description | S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S28A - |
| UN IDs | UN 3439 6.1/PG 2 |
| WGK Germany | 1 |
| RTECS | TI8575000 |
| TSCA | Yes |
| HS Code | 29269095 |
| Hazard Class | 6.1 |
| Packing Group | II |
| Toxicity | LD50 orally in Rabbit: 85 mg/kg |
91-15-6 - Introduction
Can volatilize with water vapor. Can be gradually hydrolyzed into acid by hot hydrochloric acid. Soluble in ethanol, ether, acetone, chloroform and benzene, slightly soluble in water and petroleum ether, solubility in water: 0.56g/l (25°C). It's irritating.
Last Update：2022-10-16 17:30:04
91-15-6 - 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) |
| Overview | aromatic nitrile compounds phthalonitrile is a kind of very important organic synthesis intermediates, widely exists in medicine, pesticide, herbicides, pesticides, dyes, fragrances and natural products. Such as 2, 4-dinitro-6-cyanoaniline, which can be used to produce an excellent bright blue diazo dye, as well as the International novel nitrile-based perfume citronitrile with a sharp and strong lemon-like aroma, and the like. |
| preparation | phthalonitrile was prepared as follows: NiCl2 · 6H2O(0.05mmol,11.9mg),dppf(0.06mmol,33.3mg),Zn(0.2mmol,13.0mg),DMAP(1.0mmol,122.2mg),Zn(CN)2(0.8mmol,93.9mg), p-chloro anisole (1.0mmol,140.6mg) and 2-chlorobenzonitrile (5.0mL), and then directly into the 60 ° C oil bath reaction, 6h after stopping heating, cool to room temperature, the reaction solution is directly filtered through a short silica gel column, washed with dichloromethane, concentrated, and purified by direct silica gel column chromatography (in view of the fact that most of the product is easy to be removed, in order to avoid the loss of mixing, if there are no special instructions, they are all wet samples.) Eluent: petroleum ether/ethyl acetate = 3:1, the product is a white solid phthalonitrile 106.1mg, yield 83%,1H NMR purity greater than 98%. |
| Use | for dyes, pigments and other organic synthesis. widely used in the synthesis of phthalosulfonamide drugs, phthalocyanine pigments and dyes, high thermal resistance polyamide fibers, xylene-based and diisocyanate plastics and desulfurization catalysts, etc. widely used in the synthesis of phthalosulfonamide drugs, phthalocyanine pigments and dyes, high thermal resistance polyamide fibers, xylene-based, diisocyanate plastics and desulfurization catalysts, such as amidation lead compounds; Used in the synthesis of phthalosulfonamide drugs, phthalocyanine pigments and dyes, high thermal resistance polyamide fiber, xylene-based diisocyanate plastic and desulfurization catalyst dye intermediate. Organic Synthesis. |
| production method | phthalic acid amide is obtained by reacting phthalimide with ammonia, and phthalonitrile is obtained by dehydration. In addition, the product can be obtained by ammoniating phthalic anhydride and then reacting with phosphorus oxychloride, or by carrying out an ammoxidation reaction of naphthalene pentamine, or by carrying out an ammoxidation reaction between O-xylene and ammonia. |
| spontaneous combustion temperature | >580°C |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 20:02:46
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