HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
p-Toluonitril
CNT · 4-METHYLBENZONITRILE · p-Tolunitril · 4-TOLUNITRILE · p-toluonitrile · P-CYANO TOLUENE · 4-methylcyanobenzene · P-Tounitrile
Identifikatoren & physikalische Daten
| CAS No. | 104-85-8 |
|---|---|
| Summenformel | C8H7N |
| Durchschnittliche Molmasse | 117,15 g/mol |
| Monoisotopische Masse | 117,05784922 g/mol |
| SMILES | Cc1ccc(C#N)cc1 |
| InChIKey | VCZNNAKNUVJVGX-UHFFFAOYSA-N |
| PubChem CID | 7724 |
| ChEMBL | CHEMBL1386404 |
| EC No. | 203-244-8 |
| DTXSID | DTXSID6026169 |
| Lokaler Name | p-Toluonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 123 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Dichte | 0.9805 at 86 °F (NTP, 1992) - Less dense than waterwill float0.981 g/mL at 25 °C(lit.) |
| Löslichkeit | less than 1 mg/mL at 63 °F (NTP, 1992)alcohol: very soluble<0.1 g/100 mL at 17 ºC |
| Flammpunkt | 185 °F (NTP, 1992) |
| Siedepunkt | 423.7 °F at 760 mmHg (NTP, 1992)103-106 °C20 mm Hg(lit.) |
| Schmelzpunkt | 85.1 °F (NTP, 1992)26-28 °C(lit.) |
| Physical Description | P-tolunitrile is a beige solid at 62.6 °F. (NTP, 1992)Liquid |
| Brechungsindex | 1.5285-1.5305 |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Viscous Liquid |
| Wichte | 0.981 |
| Farbe | Clear |
| Merck | 14,9538 |
| BRN | 507386 |
| Stabilität | Stable. Incompatible with strong oxidizing agents, strong bases. |
| InChI | 1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3 |
| InChIKey | VCZNNAKNUVJVGX-UHFFFAOYSA-N |
| SMILES | Cc1ccc(cc1)C#N |
| CAS Datenbank | 104-85-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzonitrile, 4-methyl-(104-85-8) |
| EPA chemische Informationen | p-Tolunitrile (104-85-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.5% (1 of 207) of reports.DangerH315 (99%): Causes skin irritation [Warning Skin corrosion/irritation]P233, P260, P261, P264, P264+P265, P271, P273, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 207 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzonitrile, 4-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzonitrile, 4-methyl- 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: 23-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/163714-Tolunitrile: Does not have an individual approval but may be used under an appropriate group standard |
| DOT-Kennzeichnung | Flammable Liquid Poison |
| Brandgefahren | This chemical is combustible. (NTP, 1992) |
| Gesundheitsgefahren | Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: |
| Reaktive Gruppe | Nitriles |
| Reactivity Profile | Nitriles, such as P-TOLUNITRILE, may polymerize in the presence of metals and some metal compounds. They are incompatible with acidsmixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids. |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Skin Irrit. 2 (99%) |
| Brandbekämpfung | Fires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| Freisetung ohne Brand | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Isolation and Evacuation | Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29269095 |
| RTECS-Nr. | XV0700000 |
| R-Sätze (R) | 36/37/38-43-36/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37-37-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
p-Tolunitrile is a reagent used in the preparation of 1H-Indazoles from imidates and nitrosobenzenes.