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Trifluormethansulfonsaeure
TFOH · TRIFLIC ACID · HOTf · TFMSA · Triflate · trifluorormethanesulfonic acid · TFMS · trifluoromethanesulfonic
Identifikatoren & physikalische Daten
| CAS No. | 1493-13-6 |
|---|---|
| Summenformel | CHF3O3S |
| Durchschnittliche Molmasse | 150,08 g/mol |
| SMILES | O=S(=O)(O)C(F)(F)F |
| InChIKey | ITMCEJHCFYSIIV-UHFFFAOYSA-N |
| PubChem CID | 62406 |
| ChEMBL | CHEMBL1236265 |
| ChEBI | CHEBI:48511 |
| EC No. | 216-087-5 |
| DTXSID | DTXSID2044397 |
| Lokaler Name | Trifluormethansulfonsaeure |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 158 |
| Stoffklassen | Other Classes -> Organic AcidsIonic Liquids -> Fluorinated Ionic Liquids |
| PFAS | PFAS -> Perfluorosulfonic acidsPFAS -> Ultra Short Chain PFsulfonic acidsPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compoundsPFAS -> PFAS with analytical method available |
| SpringerMaterials Properties | Schoenflies notation |
| Lebensmittelzusatzstoffe | Use unspecified -> FDA Substance added to food |
| Dichte | 1.696 @25 °C1.696 g/mL at 25 °C (lit.) |
| Siedepunkt | 162 °C @760 [mm Hg]162 °C (lit.) |
| Schmelzpunkt | -40 °C |
| Physical Description | LiquidColorless hygroscopic liquid[Merck Index] |
| Collision Cross Section | 110.8 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2044397] |
| Dampfdichte | 5.2 (vs air) |
| Dampfdruck | 8 mm Hg ( 25 °C) |
| Brechungsindex | n20/D 1.327(lit.) |
| Flammpunkt | None |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | Miscible in H<sub>2</sub>OSOLUBLE |
| pKa (Säurekonstante) | -14(at 25℃) |
| Aggregatzustand | Fuming Liquid |
| Wichte | 1.696 |
| Farbe | slightly brown |
| pH | <1 (H2O) |
| Merck | 14,9676 |
| BRN | 1812100 |
| Stabilität | Stable. Incompatible with acids, alkalis, metals. |
| InChI | 1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7) |
| InChIKey | ITMCEJHCFYSIIV-UHFFFAOYSA-N |
| SMILES | OS(=O)(=O)C(F)(F)F |
| LogP (Verteilungskoeffizient) | 0.3 at 25℃ |
| CAS Datenbank | 1493-13-6(CAS DataBase Reference) |
| NIST chemische Informationen | CF3SO3H(1493-13-6) |
| EPA chemische Informationen | Methanesulfonic acid, trifluoro- (1493-13-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH290 (92.8%): May be corrosive to metals [Warning Corrosive to Metals]P234, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2365 reports by companies from 34 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
|---|---|
| Regulatorische Informationen | Chemical: Methanesulfonic acid, trifluoro-Methanesulfonic acid, 1,1,1-trifluoro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Methanesulfonic acid, 1,1,1-trifluoro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 03-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/5311Trifluoromethanesulphonic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Highly corrosive to skin[Quick CPC] One of the strongest acids known. May cause burns[Merck Index] Oral LD50 (rat) is between 500 and 2,000 mg/kgAn acute dermal toxicity study of rats at 2,000 mg/kg produced extensive and severe local skin effects considered to be life threatening50 mg/kg doses were tolerated and showed no significant adverse effects at necropsyNo evidence of skin sensitization in guinea pigsNo evidence of mutagenicity[EPA TSCA] Causes burnsInhalation of high concentration can cause chemical pneumonitis[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Met. Corr. 1 (92.8%)Serious eye damage/eye irritation - Category 2A-2B |
| Protective Action Criteria (PAC) | 4.8 [mg/m3]53 [mg/m3]320 [mg/m3] |
Anwendungen & Verwendung
Verwenden
A cost-effective process for synthesizing daidzein was developed by Hai Cao and colleagues[1]. A two-step synthesis of daidzein (Friedel–Crafts acylation and [5+1] cyclization) was developed via the employment of trifluoromethanesulfonic acid (TfOH) as an effective promoting reagent. Due to the facilitating effect of TfOH, the Friedel–Crafts acylation was completed within 10 min at 90 °C and the [5+1] cyclization was completed within 180 min at 25 °C.