HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Difluoressigsure
2,2-DIFLUOROACETIC ACID · DIFLUOROACETATE · ifluoroaceticaci · VITAS-BB TBB000649 · difluoro-aceticaci · DIFLUOROACETIC ACID · Difluoroaceticacid98% · Acetic acid, difluoro-
Identifikatoren & physikalische Daten
| CAS No. | 381-73-7 |
|---|---|
| Summenformel | C2H2F2O2 |
| Durchschnittliche Molmasse | 96,03 g/mol |
| Monoisotopische Masse | 96,00228574 g/mol |
| SMILES | O=C(O)C(F)F |
| InChIKey | PBWZKZYHONABLN-UHFFFAOYSA-N |
| PubChem CID | 9788 |
| ChEMBL | CHEMBL453969 |
| ChEBI | CHEBI:23716 |
| EC No. | 206-839-0 |
| DTXSID | DTXSID2059932 |
| Lokaler Name | Difluoressigsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 60,6 |
| SpringerMaterials Properties | Coriolis coupling |
| Schmelzpunkt | -1 °C (lit.) |
| Siedepunkt | 132-134 °C (lit.) |
| Dichte | 1.526 g/mL at 25 °C (lit.) |
| Dampfdruck | 11.7hPa at 25℃ |
| Brechungsindex | n20/D 1.344(lit.) |
| Flammpunkt | 174 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | 540.54g/L in organic solvents at 20 ℃1000g/L at 37℃ |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | pK1:1.33 (25°C) |
| Farbe | Clear colorless to light brown |
| Wichte | 1.527 (20℃) |
| BRN | 1098588 |
| Henry-Konstante | 3.0×102 mol/(m3Pa) at 25℃, Burkholder et al. (2019) |
| InChI | 1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6) |
| InChIKey | PBWZKZYHONABLN-UHFFFAOYSA-N |
| SMILES | OC(=O)C(F)F |
| LogP (Verteilungskoeffizient) | 0.601 at 37℃ |
| CAS Datenbank | 381-73-7(CAS DataBase Reference) |
| NIST chemische Informationen | Difluoroacetic acid(381-73-7) |
| EPA chemische Informationen | Acetic acid, difluoro- (381-73-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory.H227: Combustible liquid [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Regulation (EC) No 396/2005 (amended)Status: Cease Manufacture Update: 08-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11679Acetic acid, difluoro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Corr. 1A (100%)Flammable liquids - Category 4 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3265 8/PG 2 |
| Zollcode | 29159080 |
| RTECS-Nr. | AG9900000 |
| R-Sätze (R) | 34-35 |
| Gefahrensymbole | C |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Acute Tox. 4 InhalationAquatic Chronic 3Eye Dam. 1Skin Corr. 1A |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
Used in the preparation of 2-difluoromethylbenzimidazoles, -oxazoles and -thiazoles from ortho-substituted anilines mediated by triphenylphoshine.