HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
o-Toluonitril
CNT · 2-METHYLBENZONITRILE · 2-TOLUNITRILE · benzonitrile,2-methyl- · unitriL · o-Tolunitril · O-TOLUNITRILE · o-Tolylnitrile
Identifikatoren & physikalische Daten
| CAS No. | 25550-22-5 |
|---|---|
| Summenformel | C8H7N |
| Durchschnittliche Molmasse | 117,15 g/mol |
| Monoisotopische Masse | 117,05784922 g/mol |
| SMILES | Cc1ccccc1C#N |
| InChIKey | NWPNXBQSRGKSJB-UHFFFAOYSA-N |
| PubChem CID | 10721 |
| ChEMBL | CHEMBL1361840 |
| EC No. | 208-451-7 |
| DTXSID | DTXSID6022050 |
| Lokaler Name | o-Toluonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 131 |
| Stoffklassen | Nitrogen Compounds -> Nitriles |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Dichte | 0.9955 at 68 °F (NTP, 1992) - Less dense than waterwill float0.989 g/mL at 25 °C(lit.) |
| Löslichkeit | less than 1 mg/mL at 63 °F (NTP, 1992)Chloroform (Slightly), Methanol (Slightly)<0.1 g/100 mL at 17 ºC |
| Flammpunkt | 184 °F (NTP, 1992) |
| Siedepunkt | 401 °F at 760 mmHg (NTP, 1992)205 °C(lit.) |
| Schmelzpunkt | 7.7 °F (NTP, 1992)-13 °C |
| Physical Description | O-tolunitrile is a light blue clear liquid. (NTP, 1992)[Merck Index] Colorless liquid with an almond-like odor[Alfa Aesar MSDS] |
| Brechungsindex | n20/D 1.5279(lit.) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to slightly yellow |
| pH | 7 (H2O, 20℃) |
| Explosionsgrenze | 1.1-6.7%(V) |
| Merck | 14,9537 |
| BRN | 1857417 |
| Henry-Konstante | 7.6×10-1 mol/(m3Pa) at 25℃, Schüürmann (2000) |
| Dielektrizitätskonstante | 18.5 |
| InChI | 1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3 |
| InChIKey | NWPNXBQSRGKSJB-UHFFFAOYSA-N |
| SMILES | Cc1ccccc1C#N |
| CAS Datenbank | 529-19-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzonitrile, 2-methyl-(529-19-1) |
| EPA chemische Informationen | o-Tolunitrile (529-19-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 149 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzonitrile, 2-methyl-2-Tolunitrile: Does not have an individual approval but may be used under an appropriate group standard |
| DOT-Kennzeichnung | Corrosive |
| Brandgefahren | This chemical is combustible. (NTP, 1992) |
| Gesundheitsgefahren | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| Gefahrenübersicht | Causes spastic paralysis and convulsions in subcutaneous lethal-dose studies of rabbits[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See m-Tolunitrile. |
| Reaktive Gruppe | Nitriles |
| Reactivity Profile | Nitriles, such as O-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 (100%) |
| 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: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed 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 contaminated 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 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| 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 |
| UN-Transportnummer | 3276 |
| Zollcode | 29269095 |
| RTECS-Nr. | XV0600000 |
| R-Sätze (R) | 38-52/53-36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 61-37-36-26-24/25 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Aquatic Chronic 3Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
o-Tolyl Cyanide, is a versatile intermediate, used in the synthesis of various pharmaceutical and biologically active compounds. It can be used in the preparation of highly efficient triarylene conjugated dyes for sensitized solar cells