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3-Phenylpropionylchlorid
3-PHENYLPROPANOYL CHLORIDE · HCC · 3-PHENYLPROPIONYL CHLORIDE · BENZENEPROPANOYL CHLORIDE · HYDROCINNAMONYL CHLORIDE · HLD5 · FAM126A · SKL1316
Identifikatoren & physikalische Daten
| CAS No. | 645-45-4 |
|---|---|
| Summenformel | C9H9ClO |
| Durchschnittliche Molmasse | 168,62 g/mol |
| Monoisotopische Masse | 168,03419259 g/mol |
| SMILES | O=C(Cl)CCc1ccccc1 |
| InChIKey | MFEILWXBDBCWKF-UHFFFAOYSA-N |
| PubChem CID | 64801 |
| EC No. | 211-443-6 |
| DTXSID | DTXSID4060947 |
| Lokaler Name | 3-Phenylpropionylchlorid |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 128 |
| Schmelzpunkt | −7-−5 °C(lit.) |
| Siedepunkt | 107 °C11 mm Hg(lit.) |
| Dichte | 1.135 g/mL at 25 °C(lit.) |
| Dampfdruck | 6.893Pa at 25℃ |
| Brechungsindex | n20/D 1.5265(lit.) |
| Flammpunkt | 227 °F |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Löslichkeit | Chloroform (Slightly)Soluble in water (reacts), and ether. |
| Aggregatzustand | Liquid |
| Farbe | deep greenish-yellow |
| BRN | 742586 |
| InChI | 1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 |
| InChIKey | MFEILWXBDBCWKF-UHFFFAOYSA-N |
| SMILES | ClC(=O)CCc1ccccc1 |
| LogP (Verteilungskoeffizient) | 1.73 |
| CAS Datenbank | 645-45-4(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenepropanoyl chloride(645-45-4) |
| EPA chemische Informationen | Benzenepropanoyl chloride (645-45-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (98%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenepropanoyl chlorideStatus: Cease Manufacture Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/176323-Phenylpropionyl chloride: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzenepropanoyl chloride: Human health tier I assessment |
| Hazard Classes and Categories | Skin Corr. 1B (98%) |
| F | 10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3265 8/PG 2 |
| Zollcode | 29163900 |
| RTECS-Nr. | MW5652395 |
| R-Sätze (R) | 20-34-29-14 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45-8-30-23 |
| Gefahrenklasse | 8Acute Tox. 3 InhalationAquatic Chronic 3Skin Irrit. 2 |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Hydrocinnamoyl chloride is a derivative of phenylpropionic acid used in the preparation of a wide range of pharmaceutical compounds such as antivirals and antitumor agents.