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2-Chlormethylbenzimidazol
2-(chloroMethyl)-1H-benzo[d]iMidazole · 2-(CHLOROMETHYL)BENZIMIDAZOLE · 1-(4-chlorobenzyl)-2-(chloroMethyl)-1H-benzo[d]iMidazole · TIMTEC-BB S · AKOS BBS-00003999 · TIMTEC-BB SBB001845 · ASINEX-REAG BAS 05306272 · CHLOROMETHYLBENZIMIDAZOLE
Identifikatoren & physikalische Daten
| CAS No. | 4857-04-9 |
|---|---|
| Summenformel | C8H7ClN2 |
| Durchschnittliche Molmasse | 166,61 g/mol |
| Monoisotopische Masse | 166,0297759 g/mol |
| SMILES | ClCc1nc2ccccc2[nH]1 |
| InChIKey | SPMLMLQATWNZEE-UHFFFAOYSA-N |
| PubChem CID | 78571 |
| ChEMBL | CHEMBL169192 |
| EC No. | 225-452-8 |
| DTXSID | DTXSID90197554 |
| Lokaler Name | 2-Chlormethylbenzimidazol |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 28,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 140 |
| Schmelzpunkt | 146-148 °C (dec.)(lit.) |
| Siedepunkt | 274.83°C (rough estimate) |
| Dichte | 1.2387 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Lagerbedingungen | Storage temp. -20°C |
| pKa (Säurekonstante) | 11.18±0.10(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Beige to dark yellow |
| Löslichkeit | Insoluble in water. |
| InChI | InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11) |
| InChIKey | SPMLMLQATWNZEE-UHFFFAOYSA-N |
| SMILES | C1(CCl)NC2=CC=CC=C2N=1 |
| CAS Datenbank | 4857-04-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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. |
|---|---|
| Regulatorische Informationen | 1H-Benzimidazole, 2-(chloromethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (89.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-(Chloromethyl)benzimidazole is used as intermediate in pharmaceutical , in organic synthesis .