HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Propane, 1-chloro-3-isocyanato-
1-chloro-3-isocyanatopropane · 3-Chloropropyl isocy · oro-3-isocyanatopropane · 2-Chloropropylisocyanate · 3-CHLOROPROPYL ISOCYANATE · 3-Chloropropyl isocyanate,96% · 3-CHLOROPROPYL ISOCYANATE 96% · Propane, 1-chloro-3-isocyanato-
Identifikatoren & physikalische Daten
| CAS No. | 13010-19-0 |
|---|---|
| Summenformel | C4H6ClNO |
| Durchschnittliche Molmasse | 119,55 g/mol |
| Monoisotopische Masse | 119,01379149 g/mol |
| SMILES | O=C=NCCCCl |
| InChIKey | RQAVSDINDRNIKL-UHFFFAOYSA-N |
| PubChem CID | 166752 |
| EC No. | 626-146-0 |
| DTXSID | DTXSID20156336 |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 77,8 |
| Siedepunkt | 152-154 °C (lit.) |
| Dichte | 1.165 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.452(lit.) |
| Flammpunkt | 143 °F |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| BRN | 1098789 |
| InChI | InChI=1S/C4H6ClNO/c5-2-1-3-6-4-7/h1-3H2 |
| InChIKey | RQAVSDINDRNIKL-UHFFFAOYSA-N |
| SMILES | C(Cl)CCN=C=O |
| CAS Datenbank | 13010-19-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (13%): Toxic if swallowed [Danger Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (13%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2206 6.1/PG 3 |
| Zollcode | 29291090 |
| R-Sätze (R) | 20/21/22-36/37 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 23-26-27-28-36/37/39-36/37 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Sens. 1STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
3-Chloropropyl isocyanate has been used in the preparation of: 9,10-dimethoxy- and 9,10-diethoxy-5H-2,3,7,8,12b,13-hexahydroimidazo[1′,2′:3,4]pyrimido[6,1-a]isoquinolin-5-one11,12-dimethoxy- and 11,12-diethoxy-2H,6H-3,4,8,9,13b,14-hexahydropyrimido[1′,2′:3,4]pyrimido[6,1-a]isoquinoline-6-oneN-[N′-(3-chloropropyl)-N′-nitrosocarbamoyl]-L-proline1,3-oxazino[2,3-b]quinazolines via coupling with anthranilamide