化工社化工社 化学情報印刷レポート · 研究参考用
1-ブロモペンタン
1-ブロモペンタン · 臭化ペンチル · 臭化アミル · アミルブロミド · 臭化n-アミル · n-アミルブロミド · ペンチルブロミド · N-アミルブロマイド
識別子と物理属性
| CAS No. | 110-53-2 |
|---|---|
| 分子式 | C5H11Br |
| 平均分子量 | 151.04 g/mol |
| 単同位体質量 | 150.00441245 g/mol |
| SMILES | CCCCCBr |
| InChIKey | YZWKKMVJZFACSU-UHFFFAOYSA-N |
| PubChem CID | 8057 |
| ChEMBL | CHEMBL155850 |
| EC No. | 203-776-0 |
| DTXSID | DTXSID3049203 |
| 現地名 | 1-ブロモペンタン |
化学・物理的性質
| XLogP | 3.4 |
|---|---|
| 極性表面積 | 0 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 0 |
| 回転可能結合数 | 3 |
| 重原子数 | 6 |
| 形式電荷 | 0 |
| 複雑度 | 19.9 |
| 物質分類 | Other Classes -> Halogenated Aliphatics, SaturatedFlammable agents - 3rd degree |
| SpringerMaterials Properties | Boiling point |
| LogP（分配係数） | 3.32 |
| 蒸気圧 | 12.6 [mmHg] |
| Physical Description | Liquid[Merck Index] Clear, light yellow liquid[Aldrich MSDS] |
| 融点 | −95 °C(lit.) |
| 沸点 | 130 °C(lit.) |
| 密度 | 1.218 g/mL at 25 °C(lit.) |
| 蒸気密度 | >1 (vs air) |
| 屈折率 | n20/D 1.444(lit.) |
| 引火点 | 88 °F |
| 貯蔵条件 | Flammables area |
| 溶解度 | H2O: 不溶実質的に不溶 |
| 外観・状態 | 液体 |
| 色 | 無色透明～薄黄色 |
| Merck | 14,602 |
| BRN | 1730981 |
| ヘンリー定数 | 5.0×10-4 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 誘電率 | 6.3(10℃) |
| 安定性 | 安定。可燃性。強酸化剤、強塩基とは相容れない。 |
| InChI | 1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3 |
| InChIKey | YZWKKMVJZFACSU-UHFFFAOYSA-N |
| SMILES | CCCCCBr |
| CAS データベース | 110-53-2(CAS DataBase Reference) |
| NISTの化学物質情報 | Pentane, 1-bromo-(110-53-2) |
| EPAの化学物質情報 | Pentane, 1-bromo- (110-53-2) |
化学的特性
liquid
安全性と法規制
| GHS 分類 | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 68 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Pentane, 1-bromo-Status: Active Update: 30-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/101951-Bromopentane: 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 | Causes other liver changes and effects on transaminases in oral toxic-dose studies of mice[RTECS] A skin, respiratory tract, and strong eye irritant[Aldrich MSDS] See 1-Bromopropane and 2-Bromopentane. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Flammable agents - 3rd degree |
| 有害作用 | Neurotoxin - Acute solvent syndrome |
| Toxicity Data | LC50 (rat) = 47,600 mg/m3/2hr |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | RZ9770000 |
| 輸送番号（UN） | UN 1993 3/PG 3 |
| 毒性 | LD50 ipr-mus: 1250 mg/kg GTPZAB 20(12),52,76 |
| 税関コード | 29033036 |
| 危険文句（R） | 10-36/37/38-51/53-22 |
| 化審法 | (2)-67 |
| 消防法 | 危-4-2-III |
| 危険表示 | Xi,F,N,Xn |
| hazard_note | Irritant/Flammable |
| 安全措置（S） | 26-36-61-37/39-29-16 |
| 危険等級 | 3Aquatic Chronic 2Flam. Liq. 3Skin Irrit. 2 |
| 包装等級 | III |
| 貯蔵分類 | 3 - Flammable liquids |
用途
使用
1-Bromopentane is a chemical reagent used in a multitude of organic syntheses. It is used iron-catalyzed alkylations of aromatic Grignard reagents via cross coupling. It is used in the synthesis of α, γ-diketo acids as reversible inhibitors of Hepatitis C virus NS5b RNA polymerase.
一般的な説明
1-Bromopentane undergoes phase transfer catalysed alkylation reaction with 2′-hydroxy acetophenone using tetrabutyl ammonium bromide as catalyst.
製法・合成法
純化方法
Wash the bromide with conc H2SO4, then water, 10% Na2CO3 solution, again with water, dry with CaCl2 or K2CO3, and fractionally distil it just before use. [Beilstein 1 IV 312.]