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Methyltrifluormethansulfonat
MeOTF · METHYL TRIFLATE · TfOMe · METHYL TRIFLUOROMETHANESULPHONATE · Methyl trifluoromethanesulfate · Methyl trifluoroMethanesulfona · Methyl trifluoromethanesulfote · methyltrifluoromethanesulfinate
Identifikatoren & physikalische Daten
| CAS No. | 333-27-7 |
|---|---|
| Summenformel | C2H3F3O3S |
| Durchschnittliche Molmasse | 164,11 g/mol |
| Monoisotopische Masse | 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 |
| Lokaler Name | Methyltrifluormethansulfonat |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 51,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 172 |
| Stoffklassen | Other Classes -> Sulfur Compounds |
| SpringerMaterials Properties | Schoenflies notation |
| Dichte | 1.45 at 68 °F (NTP, 1992) - Denser than waterwill sink1.45 @25 °C1.45 g/mL at 25 °C(lit.) |
| Löslichkeit | Insoluble (NTP, 1992)Chloroform (Sparingly), Ethyl Acetate (Slightly) |
| Flammpunkt | 101 °F (NTP, 1992) |
| Siedepunkt | 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] |
| Brechungsindex | n20/D 1.326(lit.) |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Liquid |
| Wichte | 1.450 |
| Farbe | Clear colorless to yellow |
| BRN | 774772 |
| Stabilität | 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 Datenbank | 333-27-7(CAS DataBase Reference) |
| EPA chemische Informationen | Methyl trifluoromethanesulfonate (333-27-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | 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. |
|---|---|
| Regulatorische Informationen | Chemical: Methanesulfonic acid, trifluoro-, methyl esterMethyl trifluoromethanesulphonate: Does not have an individual approval but may be used under an appropriate group standard |
| DOT-Kennzeichnung | Flammable Liquid Corrosive |
| Brandgefahren | This chemical is combustible. (NTP, 1992) |
| Gesundheitsgefahren | ACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes. (NTP, 1992) |
| Gefahrenübersicht | Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungs[Sigma-Aldrich MSDS] See Trifluoromethanesulfonic acid. See Ethyl methanesulfonate. |
| Reaktive Gruppe | 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%) |
| Brandbekämpfung | Fires involving this material should be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| Erste Hilfe | 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. |
| Freisetung ohne Brand | 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) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2920 8/PG 2 |
| Zollcode | 29049020 |
| R-Sätze (R) | 10-34-20/21/22 |
| Gefahrensymbole | C,T |
| hazard_note | Highly Toxic/Corrosive |
| Sicherheitshinweise (S) | 26-36/37/39-45-16 |
| Gefahrenklasse | 3.2Acute Tox. 1 InhalationAcute Tox. 3 DermalAcute Tox. 3 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
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.