化工社化工社 化学情報印刷レポート · 研究参考用
4-アミノベンゾニトリル
4-アミノベンゾニトリル · 1-アミノ-4-シアノベンゼン · 4-シアノ-1-ベンゼンアミン · 1-シアノ-4-アミノベンゼン · p-アミノベンゾニトリル · 4-シアノベンゼンアミン · p-アミノベンゼン-1-カルボニトリル · 4-シアノアニリン
識別子と物理属性
| CAS No. | 873-74-5 |
|---|---|
| 分子式 | C7H6N2 |
| 平均分子量 | 118.14 g/mol |
| 単同位体質量 | 118.0530982 g/mol |
| SMILES | N#Cc1ccc(N)cc1 |
| InChIKey | YBAZINRZQSAIAY-UHFFFAOYSA-N |
| PubChem CID | 13396 |
| EC No. | 212-850-1 |
| DTXSID | DTXSID0061240 |
| 現地名 | 4-アミノベンゾニトリル |
化学・物理的性質
| XLogP | 1.3 |
|---|---|
| 極性表面積 | 49.8 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 125 |
| 蒸気圧 | 0.00887 [mmHg]0.002-0.005Pa at 20-25℃ |
| Physical Description | Off-white crystalline powderSlightly soluble in water[MSDSonline] |
| 融点 | 83-85 °C(lit.) |
| 沸点 | 167 °C / 1mmHg |
| 密度 | 1.1151 (rough estimate) |
| 屈折率 | 1.5500 (estimate) |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| 溶解度 | Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)酢酸エチル、ジクロロメタン、クロロホルムに可溶。水に不溶。 |
| 外観・状態 | 結晶性粉末チャンク |
| pKa（酸解離定数） | 1.74(at 25℃) |
| 色 | オフホワイトまたはベージュからオレンジイエロー |
| BRN | 774507 |
| 安定性 | Toxic |
| InChI | 1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2 |
| InChIKey | YBAZINRZQSAIAY-UHFFFAOYSA-N |
| SMILES | Nc1ccc(cc1)C#N |
| LogP（分配係数） | 1 at 20℃ and pH7 |
| CAS データベース | 873-74-5(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzonitrile, 4-amino-(873-74-5) |
| EPAの化学物質情報 | Benzonitrile, 4-amino- (873-74-5) |
化学的特性
off-white or beige to orange-yellow crystalline
安全性と法規制
| GHS 分類 | DangerH301 (88.1%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (11.9%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (14.9%): Toxic in contact with skin [Danger Acute toxicity, dermal]H315 (11.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (88.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H331 (10.4%): Toxic if inhaled [Danger Acute toxicity, inhalation]H335 (10.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 67 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Status: Active Update: 04-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25637Status: Active Update: 05-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/176884-Aminobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | An eye irritant[eChemPortal: ERMA] An irritantEffects in high-dose animal studies include cyanosis[MSDSonline] See NITRILES. |
| Hazard Classes and Categories | Acute Tox. 3 (88.1%)Acute Tox. 4 (11.9%)Acute Tox. 3 (14.9%)Skin Irrit. 2 (11.9%)Eye Irrit. 2A (88.1%)Acute Tox. 3 (10.4%)STOT SE 3 (10.4%) |
用途
用途
有機合成原料、液晶原料。
製法・合成法
純化方法
It crystallises from water, 5% aqueous EtOH or EtOH and is dried over P2O5 or dried in vacuo for 6hours at 40o. [Moore et al. J Am Chem Soc 108 2257 1986, Edidin et al. J Am Chem Soc 109 3945 1987, Beilstein 14 IV 1158.]