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Isophthalsäuredinitril
DCB · IPN · ISOPHTHALONITRILE · M-DICYANOBENZENE · 3-Cyanobenzonitrile · 1,3-benzenedicarbonitrile · BENZENE-1,3-DICARBONITRILE · m-PDN
Identifikatoren & physikalische Daten
| CAS No. | 626-17-5 |
|---|---|
| Summenformel | C8H4N2 |
| Durchschnittliche Molmasse | 128,13 g/mol |
| Monoisotopische Masse | 128,03744813 g/mol |
| SMILES | N#Cc1cccc(C#N)c1 |
| InChIKey | LAQPNDIUHRHNCV-UHFFFAOYSA-N |
| PubChem CID | 12276 |
| ChEMBL | CHEMBL3182143 |
| ChEBI | CHEBI:38218 |
| EC No. | 210-933-7 |
| DTXSID | DTXSID7027259 |
| Lokaler Name | Isophthalsäuredinitril |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 47,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 180 |
| Stoffklassen | Nitrogen Compounds -> Nitriles |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Pestizide | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP (Verteilungskoeffizient) | 0.390.8 |
| Geruch | Almond-like odor. |
| Dichte | 4.42 (NIOSH, 2024) - Denser than waterwill sink1.3 g/cm³0,992 g/cm3 |
| Color/Form | NEEDLES FROM ALCOHOLNeedle-like, colorless to white, crystalline, flaky solid. |
| Löslichkeit | Slight (NIOSH, 2024)SLIGHTLY SOL IN HOT WATER, VERY SOL IN HOT ALCOHOL, ETHER, BENZENE, CHLOROFORM, INSOL IN PETROLEUM ETHERSolubility in water, g/100ml at 20 °C: 0.070.7g/l0.7 g/L (20 ºC) |
| Flammpunkt | >150 °C288°C |
| Siedepunkt | Sublimes (NIOSH, 2024)288 °C |
| Schmelzpunkt | 324 °F (Sublimes) (NIOSH, 2024)162 °C324 °F (sublimes)163-165 °C(lit.) |
| Dampfdichte | Relative vapor density (air = 1): 4.42 |
| Dampfdruck | 13.332Pa at 50℃ |
| Brechungsindex | 1.6231 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Flakes |
| Farbe | White to tan |
| BRN | 1072209 |
| InChI | 1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H |
| InChIKey | LAQPNDIUHRHNCV-UHFFFAOYSA-N |
| SMILES | N#Cc1cccc(c1)C#N |
| LogP (Verteilungskoeffizient) | 1.5 at 25℃ |
| CAS Datenbank | 626-17-5(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Benzenedicarbonitrile(626-17-5) |
| EPA chemische Informationen | 1,3-Dicyanobenzene (626-17-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 80 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Benzenedicarbonitrile1,3-Benzenedicarbonitrile is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Benzenedicarbonitrile are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 08-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30720m-Phthalodinitrile: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| DOT-Kennzeichnung | Poison |
| Brandgefahren | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air. |
| Gesundheitsgefahren | Excerpt from NIOSH Pocket Guide for m-Phthalodinitrile: |
| Gefahrenübersicht | An oral dose of 250 mg/kg causes convulsions and death in rabbits. Unlike the aliphatic nitriles, aromatic nitriles such as m-phthalodinitrile do not liberate cyanide in the body. No reports of adverse effects were found in a review of 15 years of industrial experience with this chemical. [ACGIH] An eye irritant[ICSC] See NITRILES. |
| Reaktive Gruppe | Nitriles |
| UN-Einstufung | UN Hazard Class: 6.1UN Pack Group: III |
| Reactivity Profile | M-PHTHALODINITRILE is a combustible solid. Emits toxic fumes of NOx and CN- when heated to decomposition. Incompatible with strong oxidizing agents. |
Anwendungen & Verwendung
Beschreibung
1,3-Dicyanobenzene appears as white, crystalline or flaky solid with an almond-like odor. mp: 161-162 °C (sublimes) Density 1.28 g/cm3 (at 25 °C). Insoluble in water. Soluble in benzene and in acetone. Used as an intermediate in the manufacture of polyurethane paints and varnishes, pharmaceuticals, and agricultural chemicals.
Verwenden
1,3-Dicyanobenzene was used in the synthesis of oxazolines and 1,3-bis-(4,4-dimethyl-2-oxazolinyl)benzene.