化工社化工社 化学情報印刷レポート · 研究参考用
o-トルニトリル
o-トルニトリル · 2-メチルベンゾニトリル · o-シアノトルエン · 2-シアノトルエン · o-トリルシアニド · 2-トルニトリル · o-トルオニトリル · 2-メチルベンゼンカルボニトリル
識別子と物理属性
| CAS No. | 25550-22-5 |
|---|---|
| 分子式 | C8H7N |
| 平均分子量 | 117.15 g/mol |
| 単同位体質量 | 117.05784922 g/mol |
| SMILES | Cc1ccccc1C#N |
| InChIKey | NWPNXBQSRGKSJB-UHFFFAOYSA-N |
| PubChem CID | 10721 |
| ChEMBL | CHEMBL1361840 |
| EC No. | 208-451-7 |
| DTXSID | DTXSID6022050 |
| 現地名 | o-トルニトリル |
化学・物理的性質
| XLogP | 2.2 |
|---|---|
| 極性表面積 | 23.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 0 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 131 |
| 物質分類 | Nitrogen Compounds -> Nitriles |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 密度 | 0.9955 at 68 °F (NTP, 1992) - Less dense than waterwill float0.989 g/mL at 25 °C(lit.) |
| 溶解度 | less than 1 mg/mL at 63 °F (NTP, 1992)クロロホルム（微量）、メタノール（微量）<0.1 g/100 mL で 17 ºC |
| 引火点 | 184 °F (NTP, 1992) |
| 沸点 | 401 °F at 760 mmHg (NTP, 1992)205 °C(lit.) |
| 融点 | 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] |
| 屈折率 | n20/D 1.5279(lit.) |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | 液体 |
| 色 | 無色透明～微黄色透明 |
| pH | 7 (H2O, 20℃) |
| 爆発限界 | 1.1-6.7%(V) |
| Merck | 14,9537 |
| BRN | 1857417 |
| ヘンリー定数 | 7.6×10-1 mol/(m3Pa) at 25℃, Schüürmann (2000) |
| 誘電率 | 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 データベース | 529-19-1(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzonitrile, 2-methyl-(529-19-1) |
| EPAの化学物質情報 | o-Tolunitrile (529-19-1) |
化学的特性
clear colorless to slightly yellow liquid
安全性と法規制
| GHS 分類 | 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. |
|---|---|
| 規制情報 | Chemical: Benzonitrile, 2-methyl-2-Tolunitrile: Does not have an individual approval but may be used under an appropriate group standard |
| 輸送ラベル（DOT） | Corrosive |
| 火災危険 | This chemical is combustible. (NTP, 1992) |
| 健康有害性 | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| 有害性の概要 | 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. |
| 反応性グループ | 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%) |
| 消火 | Fires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 応急処置 |
用途
用途
有機合成原料。
使用
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
一般的な説明
Light blue clear liquid.
製法・合成法
純化方法
Fractionally distil the nitrile, wash it with conc HCl or 50% H2SO4 at 60o until the smell of isonitrile has gone (this also removes any amines), then wash it with saturated NaHCO3 and dilute NaCl solutions, then dry it with K2CO3 and redistil it. [Beilstein 9 IV 1703.]