化工社化工社 化学情報印刷レポート · 研究参考用
クロトノニトリル (cis-, trans-混合物)
クロトノニトリル (cis-, trans-混合物) · 2-ブテノニトリル · 2-ブテンニトリル · (1-13C)-2-ブテンニトリル · クロトンニトリル (CIS-, TRANS-混合物) · CROTONONITRILE · CROTONITRILE · but-2-enenitrile
識別子と物理属性
| CAS No. | 4786-20-3 |
|---|---|
| 分子式 | C4H5N |
| 平均分子量 | 67.09 g/mol |
| 単同位体質量 | 67.04219916 g/mol |
| SMILES | CC=CC#N |
| InChIKey | NKKMVIVFRUYPLQ-UHFFFAOYSA-N |
| PubChem CID | 20913 |
| EC No. | 225-335-1 |
| DTXSID | DTXSID0063604 |
| 現地名 | クロトノニトリル (cis-, trans-混合物) |
化学・物理的性質
| XLogP | 0.8 |
|---|---|
| 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 | 5 |
| 形式電荷 | 0 |
| 複雑度 | 72.9 |
| 物質分類 | Nitrogen Compounds -> NitrilesFlammable agents - 3rd degree |
| SpringerMaterials Properties | Boiling point |
| 引火点 | 16 °C17 °C |
| 蒸気圧 | 32.0 [mmHg] |
| Physical Description | Soluble in water (25 g/L at 25 deg C)[ChemIDplus] Slightly yellow clear liquid[MSDSonline] |
| 融点 | -51.5°C |
| 沸点 | 120-121 °C(lit.) |
| 密度 | 0.824 g/mL at 25 °C(lit.) |
| 屈折率 | n20/D 1.419(lit.) |
| 貯蔵条件 | Flammables area |
| 外観・状態 | liquid |
| BRN | 1719747 |
| ヘンリー定数 | 8.8×10-2 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| InChI | InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3 |
| InChIKey | NKKMVIVFRUYPLQ-UHFFFAOYSA-N |
| SMILES | C(#N)C=CC |
| CAS データベース | 4786-20-3(CAS DataBase Reference) |
| EPAの化学物質情報 | 2-Butenenitrile (4786-20-3) |
化学的特性
CLEAR LIGHT YELLOW LIQUID
安全性と法規制
| GHS 分類 | DangerH225 (99.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P316, P316, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 209 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Status: Active Update: 05-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25843Crotonic acid nitrile: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 有害性の概要 | Corrosive to skin and eyes[eChemPortal: ERMA] A corrosive substance that can cause injury to the skin, eyes, and respiratory tractCauses lacrimation and may cause chemical pneumonitis and pulmonary edema after inhalation of high concentrationsMay cause liver injury[MSDSonline] See NITRILES. |
| Hazard Classes and Categories | Flam. Liq. 2 (99.5%)Flammable agents - 3rd degree, Reactive agents - 1st degree |
| 有害作用 | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | GQ6322000 |
| 輸送番号（UN） | UN 2924 3/PG 2 |
| 税関コード | 29269090 |
| 危険文句（R） | 11-22-36/37/38-26-16 |
| 化審法 | 新規公示化学物質（2011年3月31日以前届出） |
| 危険表示 | F,Xn |
| 安全措置（S） | 16-26-36 |
| 危険等級 | 3.1Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3 |
| 包装等級 | II |
| 貯蔵分類 | 3 - Flammable liquids |
用途
一般的な説明
Neurotoxic properties of crotononitrile have been investigated. Mechanism of the Baylis-Hillman reaction of crotononitrile and benzaldehyde in the presence of 1,4-diazabicyclo[2,2,2]octane (catalyst) has been investigated.
製法・合成法
純化方法
Separate the mixture by preparative GLC on a column using 5% FFAP on Chromosorb G. [Lewis et al. J Am Chem Soc 108 2818 1986, Beilstein 2 IV 1507.]