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4-Cyanbenzoylchlorid
SKL1277 · cyanobenzoylchloride · LABOTEST-BB LTBB000677 · 4-cyanobenzoic chloride · 4-CYANOBENZOYL CHLORIDE · P-CYANOBENZOYL CHLORIDE · 4-Cyanocbenzoyl chloride · 4-Cyanbenzoesαurechlorid
Identifikatoren & physikalische Daten
| CAS No. | 6068-72-0 |
|---|---|
| Summenformel | C8H4ClNO |
| Durchschnittliche Molmasse | 165,57 g/mol |
| Monoisotopische Masse | 164,9981414 g/mol |
| SMILES | N#Cc1ccc(C(=O)Cl)cc1 |
| InChIKey | USEDMAWWQDFMFY-UHFFFAOYSA-N |
| PubChem CID | 80172 |
| ChEBI | CHEBI:184302 |
| EC No. | 228-005-5 |
| DTXSID | DTXSID80209493 |
| Lokaler Name | 4-Cyanbenzoylchlorid |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 197 |
| Schmelzpunkt | 68-70 °C(lit.) |
| Siedepunkt | 110 °C / 2mmHg |
| Dichte | 1.2744 (rough estimate) |
| Brechungsindex | 1.5430 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| Farbe | Almost white to beige |
| Löslichkeit | Reacts with water. |
| BRN | 386729 |
| InChI | InChI=1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H |
| InChIKey | USEDMAWWQDFMFY-UHFFFAOYSA-N |
| SMILES | C(Cl)(=O)C1=CC=C(C#N)C=C1 |
| CAS Datenbank | 6068-72-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H318 (83%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 53 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 04-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34067 |
| Hazard Classes and Categories | Skin Corr. 1B (100%)Eye Dam. 1 (83%) |
| F | 10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29269090 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37/39-45-24/25 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
4-Cyanobenzoyl chloride has been used in the synthesis of new liquid crystalline heteroaromatic compounds containing the five-membered isoxazole, tetrazole and 1,2,4-oxadiazole rings. It has been used in the synthesis of substituted benzoate esters and to study their excited-state behavior.