化工社化工社 化学情報印刷レポート · 研究参考用
トリフルオロメタンスルホン酸メチル
トリフルオロメタンスルホン酸メチル · メチルトリフレート · メチルトリフルオロメタンスルホナート · トリフル酸メチル · メチルトリフラート · MeOTF · METHYL TRIFLATE · TfOMe
識別子と物理属性
| CAS No. | 333-27-7 |
|---|---|
| 分子式 | C2H3F3O3S |
| 平均分子量 | 164.11 g/mol |
| 単同位体質量 | 163.97549962 g/mol |
| SMILES | COS(=O)(=O)C(F)(F)F |
| InChIKey | OIRDBPQYVWXNSJ-UHFFFAOYSA-N |
| PubChem CID | 9526 |
| ChEMBL | CHEMBL3185488 |
| EC No. | 206-371-7 |
| DTXSID | DTXSID6049272 |
| 現地名 | トリフルオロメタンスルホン酸メチル |
化学・物理的性質
| XLogP | 0.9 |
|---|---|
| 極性表面積 | 51.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 6 |
| 回転可能結合数 | 1 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 172 |
| 物質分類 | Other Classes -> Sulfur Compounds |
| SpringerMaterials Properties | Schoenflies notation |
| 密度 | 1.45 at 68 °F (NTP, 1992) - Denser than waterwill sink1.45 @25 °C1.45 g/mL at 25 °C(lit.) |
| 溶解度 | Insoluble (NTP, 1992)Chloroform (Sparingly), Ethyl Acetate (Slightly) |
| 引火点 | 101 °F (NTP, 1992) |
| 沸点 | 201 to 210 °F at 760 mmHg (NTP, 1992)94-99 °C(lit.) |
| Physical Description | Methyl trifluoromethane sulfonate is a brown liquid. Insoluble in water. (NTP, 1992) This material is a very reactive methylating agent, also known as methyl triflate.[CAMEO] Clear light yellow liquid[Sigma-Aldrich MSDS] |
| 屈折率 | n20/D 1.326(lit.) |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | 液体 |
| 比重 | 1.450 |
| 色 | 無色透明～黄色 |
| BRN | 774772 |
| 安定性 | Hygroscopic, Moisture Sensitive, Volatile |
| InChI | InChI=1S/C2H3F3O3S/c1-8-9(6,7)2(3,4)5/h1H3 |
| InChIKey | OIRDBPQYVWXNSJ-UHFFFAOYSA-N |
| SMILES | C(F)(F)(F)S(OC)(=O)=O |
| CAS データベース | 333-27-7(CAS DataBase Reference) |
| EPAの化学物質情報 | Methyl trifluoromethanesulfonate (333-27-7) |
化学的特性
clear colourless to yellow liquid
安全性と法規制
| GHS 分類 | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 62 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Methanesulfonic acid, trifluoro-, methyl esterMethyl trifluoromethanesulphonate: Does not have an individual approval but may be used under an appropriate group standard |
| 輸送ラベル（DOT） | Flammable Liquid Corrosive |
| 火災危険 | This chemical is combustible. (NTP, 1992) |
| 健康有害性 | ACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes. (NTP, 1992) |
| 有害性の概要 | Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungs[Sigma-Aldrich MSDS] See Trifluoromethanesulfonic acid. See Ethyl methanesulfonate. |
| 反応性グループ | Sulfonates, Phosphonates, and Thiophosphonates, Organic |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | METHYL TRIFLUOROMETHANE SULFONATE is sensitive to heat. (NTP, 1992). Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. |
| Air and Water Reactions | Highly flammable. Insoluble in water. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| 消火 | Fires involving this material should be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 応急処置 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| 非火災時の漏出対応 | SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Isolation and Evacuation | Excerpt from ERG Guide 132 [Flammable Liquids - Corrosive]: |
| Protective Action Criteria (PAC) | 22 [mg/m3]240 [mg/m3]1400 [mg/m3] |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: When working with this chemical, wear a NIOSH-approved full face chemical cartridge respirator equipped with the appropriate organic vapor cartridges. If that is not available, a half face respirator similarly equipped plus airtight goggles can be substituted. However, please note that half face respirators provide a substantially lower level of protection than do full face respirators. (NTP, 1992) |
| 有害作用 | Dermatotoxin - Skin burns. |
| F | 10 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 2920 8/PG 2 |
| 税関コード | 29049020 |
| 危険文句（R） | 10-34-20/21/22 |
| 消防法 | 危-4-2-III |
| 危険表示 | C,T |
| hazard_note | Highly Toxic/Corrosive |
| 安全措置（S） | 26-36/37/39-45-16 |
| 危険等級 | 3.2Acute Tox. 1 InhalationAcute Tox. 3 DermalAcute Tox. 3 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B |
| 包装等級 | III |
| 貯蔵分類 | 3 - Flammable liquids |
用途
使用
Methyl trifluoromethanesulfonate is used as a powerful methylating reagent in chemistry. Further, it is used in the conversion of amines to methyl ammonium triflates. In addition, it is also used in Suzuki reaction.
一般的な説明
Methyl trifluoromethane sulfonate is a brown liquid. Insoluble in water. (NTP, 1992) This material is a very reactive methylating agent, also known as methyl triflate.
製法・合成法
純化方法
Methyl trifluoromethanesulfonate (methyl triflate) [333-27-7] M 164.1, b 97 -97.5o/736mm, 9 9o/~760mm, 100-102o/~760mm, d 4 1.496, n D 1.3238. It is a strong methylating agent but is corrosive and POISONOUS. Fractionate it carefully and collecting the middle fraction (use an efficient fume cupboard) and keep away from moisture. It is a POWERFUL ALKYLATING AGENT and a strong IRRITANT. [IR: Gramstad & Haszeldine J Chem Soc 173 1956 , J Chem Soc 4069 1957 .] Trifluoromethanesulfonic acid (triflic acid) [1493-13-6] M 151.1, boils higher (b 162o/atm), has a pKa of 3.10, and is TOXIC and hygroscopic. [Hansen J Org Chem 30 4322 1965, Kurz & El-Nasr J Am Chem Soc 104 5823 1982, Beilstein 3 IV 34.]