化工社化工社 化学情報印刷レポート · 研究参考用
p-トルニトリル
p-トルニトリル · 4-メチルベンゼンカルボニトリル · 4-トルニトリル · 1-シアノ-4-メチルベンゼン · 4-シアノトルエン · p-メチルベンゾニトリル · p-シアノトルエン · 1-メチル-4-シアノベンゼン
識別子と物理属性
| CAS No. | 104-85-8 |
|---|---|
| 分子式 | C8H7N |
| 平均分子量 | 117.15 g/mol |
| 単同位体質量 | 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 |
| 現地名 | p-トルニトリル |
化学・物理的性質
| XLogP | 2.4 |
|---|---|
| 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 | 123 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 密度 | 0.9805 at 86 °F (NTP, 1992) - Less dense than waterwill float0.981 g/mL at 25 °C(lit.) |
| 溶解度 | less than 1 mg/mL at 63 °F (NTP, 1992)アルコール: 非常に溶けやすい<0.1 g/100 mL で 17 ºC |
| 引火点 | 185 °F (NTP, 1992) |
| 沸点 | 423.7 °F at 760 mmHg (NTP, 1992)103-106 °C20 mm Hg(lit.) |
| 融点 | 85.1 °F (NTP, 1992)26-28 °C(lit.) |
| Physical Description | P-tolunitrile is a beige solid at 62.6 °F. (NTP, 1992)Liquid |
| 屈折率 | 1.5285-1.5305 |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | 粘性液体 |
| 比重 | 0.981 |
| 色 | クリア |
| Merck | 14,9538 |
| BRN | 507386 |
| 安定性 | 安定。強酸化剤、強塩基とは相容れない。 |
| 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 データベース | 104-85-8(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzonitrile, 4-methyl-(104-85-8) |
| EPAの化学物質情報 | p-Tolunitrile (104-85-8) |
化学的特性
This substance is a clear colorless liquid or beige solid that exhibits toxicity and flammability. It should avoid contact with the skin.
安全性と法規制
| GHS 分類 | 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. |
|---|---|
| 規制情報 | 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 |
| 輸送ラベル（DOT） | Flammable Liquid Poison |
| 火災危険 | This chemical is combustible. (NTP, 1992) |
| 健康有害性 | Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: |
| 反応性グループ | 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%) |
| 消火 | Fires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 応急処置 | 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. |
| 非火災時の漏出対応 | 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) |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | XV0700000 |
| 税関コード | 29269095 |
| 危険文句（R） | 36/37/38-43-36/38 |
| 化審法 | (3)-1804 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-36/37-37-36 |
| 毒劇物取締法 | 劇物 |
| 危険等級 | Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
p-Tolunitrile is a reagent used in the preparation of 1H-Indazoles from imidates and nitrosobenzenes.
一般的な説明
Beige solid at 62.6° F.
製法・合成法
純化方法
Melt the nitrile, dry it with MgSO4, fractionally crystallise it from its melt, then fractionally distil it under reduced pressure in a 6-in spinning band column. [Brown J Am Chem Soc 81 3232 1959.] It can also be crystallised from *benzene/pet ether (b 40-60o). [Beilstein 9 H 489, 9 I 194, 9 II 330, 9 III 2348, 9 IV 1738.]