HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
α,α,α-Trifluor-m-toluoylchlorid
MTF-BOC · CLIN-052 · TIMTEC-BB SBB006693 · trifluoromethylbenzoyl chloride · M-TRIFLUOROMETHYLBENZOYL CHLORIDE · m-Trifluiromethylbenzoyl chloride · 3-(trifluoromethyl)-benzoylchlorid · à,à,à-trifluoro-m-toluoyl chloride
Identifikatoren & physikalische Daten
| CAS No. | 2251-65-2 |
|---|---|
| Summenformel | C8H4ClF3O |
| Durchschnittliche Molmasse | 208,56 g/mol |
| Monoisotopische Masse | 207,99027709 g/mol |
| SMILES | O=C(Cl)c1cccc(C(F)(F)F)c1 |
| InChIKey | RUJYJCANMOTJMO-UHFFFAOYSA-N |
| PubChem CID | 75257 |
| EC No. | 218-844-5 |
| DTXSID | DTXSID2062294 |
| Lokaler Name | α,α,α-Trifluor-m-toluoylchlorid |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 202 |
| Siedepunkt | 184-186 °C/750 mmHg (lit.) |
| Dichte | 1.383 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.477(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | RT, stored under nitrogen |
| Aggregatzustand | Liquid |
| Wichte | 1.383 |
| Farbe | Clear light yellow |
| Löslichkeit | decomposes |
| BRN | 391266 |
| InChI | InChI=1S/C8H4ClF3O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H |
| InChIKey | RUJYJCANMOTJMO-UHFFFAOYSA-N |
| SMILES | C(Cl)(=O)C1=CC=CC(C(F)(F)F)=C1 |
| CAS Datenbank | 2251-65-2(CAS DataBase Reference) |
| NIST chemische Informationen | 3-(Trifluoromethyl)benzoyl chloride(2251-65-2) |
| EPA chemische Informationen | Benzoyl chloride, 3-(trifluoromethyl)- (2251-65-2) |
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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1C (100%) |
| F | 19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3265 8/PG 2 |
| Zollcode | 29163990 |
| R-Sätze (R) | 34-37-29 |
| Gefahrensymbole | C |
| hazard_note | Corrosive/Lachrymatory |
| Sicherheitshinweise (S) | 26-36/37/39-45-8 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
3-(Trifluoromethyl)benzoyl chloride has been used in the preparation of intermediates, required for synthesis of C-2 and C-3 substituted pyrazolo[1,5-a]pyrimidines.