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2-ブロモプロピオン酸エチル
2-ブロモプロピオン酸エチル · α-ブロモプロピオン酸エチル · α-ブロムプロピオン酸エチル · 2-ブロモプロパン酸エチル · エチル2-ブロモプロピオナート · 2-ブロモプロピオン酸エチルエステル · αブロモプロピオン酸エチル · 2-ブロモプロピオン酸エチル 臭化物
識別子と物理属性
| CAS No. | 41978-69-2 |
|---|---|
| 分子式 | C5H9BrO2 |
| 平均分子量 | 181.03 g/mol |
| 単同位体質量 | 179.97859 g/mol |
| SMILES | CCOC(=O)C(C)Br |
| InChIKey | ARFLASKVLJTEJD-UHFFFAOYSA-N |
| PubChem CID | 79040 |
| EC No. | 208-609-5 |
| DTXSID | DTXSID90871746 |
| 現地名 | 2-ブロモプロピオン酸エチル |
化学・物理的性質
| XLogP | 1.7 |
|---|---|
| 極性表面積 | 26.3 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 3 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 82 |
| Physical Description | Liquid with a sharp pungent odorYellows on light exposure[Merck Index] Clear light yellow liquid[Sigma-Aldrich MSDS] |
| Kovats Retention Index | 90690990793113271340 |
| 融点 | <25 °C |
| 沸点 | 156-160 °C (lit.) |
| 密度 | 1.394 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.446(lit.) |
| 引火点 | 125 °F |
| 貯蔵条件 | Store below +30°C. |
| 溶解度 | Chloroform (Slightly), Methanol (Slightly)混和しない |
| 外観・状態 | 液体 |
| 色 | 無色透明～ごくわずかに黄色 |
| Merck | 14,3772 |
| BRN | 773920 |
| 誘電率 | 9.3000000000000007 |
| 安定性 | Corrosive |
| InChI | 1S/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3 |
| InChIKey | ARFLASKVLJTEJD-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(C)Br |
| CAS データベース | 535-11-5(CAS DataBase Reference) |
| NISTの化学物質情報 | Propanoic acid, 2-bromo-, ethyl ester(535-11-5) |
| EPAの化学物質情報 | Propanoic acid, 2-bromo-, ethyl ester (535-11-5) |
化学的特性
clear colorless to very slightly yellow liquid
安全性と法規制
| GHS 分類 | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]H302 (10.6%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (69.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (13.6%): Causes skin irritation [Warning Skin corrosion/irritation]H335 (12.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P330, P332+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 66 reports by companies from 8 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 | Chemical: Propanoic acid, 2-bromo-, ethyl esterStatus: Active Update: 10-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23965Ethyl 2-bromopropionate: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | Causes burns and lachrymationInhalation may cause corrosive injuries to upper respiratory tract[Sigma-Aldrich MSDS] See Methyl dichloroacetate. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Acute Tox. 4 (10.6%)Skin Corr. 1B (69.7%)Skin Irrit. 2 (13.6%)STOT SE 3 (12.1%) |
| 有害作用 | Dermatotoxin - Skin burns.Lacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears. |
| F | 8-19 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | UA2451730 |
| 輸送番号（UN） | UN 2920 8/PG 2 |
| 毒性 | LD50 orally in Rabbit: 281 mg/kg |
| 税関コード | 29159080 |
| 危険文句（R） | 10-34-36/37/38-20/22 |
| 化審法 | (2)-1179, (2)-2647 |
| 消防法 | 危-4-2-III |
| 危険表示 | C,Xn |
| 安全措置（S） | 16-26-36/37/39-45-37/39 |
| 危険等級 | 3Flam. Liq. 3Skin Corr. 1B |
| 包装等級 | III |
| 貯蔵分類 | 3 - Flammable liquids |
用途
用途
有機合成原料。
使用
Ethyl 2-Bromopropionate is an intermediate in the synthesis of organic compounds and pharmaceuticals.
製法・合成法
純化方法
Wash the ester with saturated aqueous Na2CO3 (three times), 50% aqueous CaCl2 (three times) and saturated aqueous NaCl (twice). Dry with MgSO4, CaCl2 or CaCO3, and distil it. [Beils