化工社化工社 化学情報印刷レポート · 研究参考用
1-ブチルイミダゾール
1-ブチルイミダゾール · 1-ブチル-1H-イミダゾール · Ｎ，ｎ－ブチルイミダゾール · N-(n-ブチル)イミダゾール · Ｎ-ブチルイミダゾール · 1-N-butylimidazole · SKL1559 · 1-Butyl-
識別子と物理属性
| CAS No. | 4316-42-1 |
|---|---|
| 分子式 | C7H12N2 |
| 平均分子量 | 124.18 g/mol |
| 単同位体質量 | 124.10004838 g/mol |
| SMILES | CCCCn1ccnc1 |
| InChIKey | MCMFEZDRQOJKMN-UHFFFAOYSA-N |
| PubChem CID | 61347 |
| ChEMBL | CHEMBL97667 |
| EC No. | 224-335-9 |
| DTXSID | DTXSID8073976 |
| 現地名 | 1-ブチルイミダゾール |
化学・物理的性質
| XLogP | 1.2 |
|---|---|
| 極性表面積 | 17.8 |
| 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 | 3 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 73.3 |
| 物質分類 | Nitrogen Compounds -> Imidazoles |
| Physical Description | N,n-butyl imidazole appears as a colorless to light yellow colored liquid. Insoluble in water and more dense than water. Hence sinks in water. Contact may irritate skin, eyes or mucous membranes. Toxic by ingestion, inhalation or skin absorption.Colorless to light yellow liquid[CAMEO] Colorless liquid with an amine-like odor[Alfa Aesar MSDS] |
| 沸点 | 114-116 °C12 mm Hg(lit.) |
| 密度 | 0.945 g/mL at 25 °C(lit.) |
| 屈折率 | n20/D 1.480(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Refrigerator |
| 溶解度 | クロロホルム、メタノールに可溶。 |
| pKa（酸解離定数） | 7.09±0.10(Predicted) |
| 外観・状態 | clear liquid |
| 色 | Colorless to Light yellow to Light orange |
| 比重 | 0.948 |
| 爆発限界 | 2.7-15.7%(V) |
| BRN | 109499 |
| InChI | 1S/C7H12N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,2-3,5H2,1H3 |
| InChIKey | MCMFEZDRQOJKMN-UHFFFAOYSA-N |
| SMILES | CCCCn1ccnc1 |
| CAS データベース | 4316-42-1(CAS DataBase Reference) |
| NISTの化学物質情報 | 1-Butylimidazole(4316-42-1) |
| EPAの化学物質情報 | 1-Butylimidazole (4316-42-1) |
化学的特性
Clear Colorless Oil
安全性と法規制
| GHS 分類 | DangerH315 (96.2%): Causes skin irritation [Warning Skin corrosion/irritation]P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 輸送ラベル（DOT） | Poison |
| 火災危険 | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: |
| 健康有害性 | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: |
| 有害性の概要 | May cause irritationToxic by ingestion, inhalation, and skin absorption[CAMEO] An irritant that may cause serious eye injuryHighly toxic by inhalation[Alfa Aesar MSDS] |
| 反応性グループ | Amines, Phosphines, and Pyridines |
| Reactivity Profile | N,N-BUTYL IMIDAZOLE neutralizes acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides. |
| DOT Hazard Classification | N-n-Butyl imidazoleUN2690Div 6.1 Poisonous materials (49 eCFR § 173.132)PG II: the degree of danger presented by the material is medium |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Skin Irrit. 2 (96.2%) |
| 消火 | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: |
| 応急処置 | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: |
| 非火災時の漏出対応 | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: |
| Personal Protective Equipment (PPE) | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: |
| Toxicity Data | LC50 (rat) = 110 mg/m3/4hr |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | UN 2690 |
| 税関コード | 29332990 |
| 危険文句（R） | 37/38-41 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 26-39 |
| 危険等級 | 6.1Acute Tox. 2 InhalationEye Dam. 1Skin Corr. 1B |
| 包装等級 | II |
| 貯蔵分類 | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
用途
用途
有機合成原料。
使用
1-Butylimidazole may be used in the synthesis of a heterocyclic mesomeric betaine. It was used in the synthesis of 1-(1-butyl-3-imidazolio)propane-3-sulfonate (BIm3S).
一般的な説明
A colorless to light yellow colored liquid. Insoluble in water and more dense than water. Hence sinks in water. Contact may irritate skin, eyes or mucous membranes. Toxic by ingestion, inhalation or skin absorption.