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Benzylharnstoff
1-benzylurea · N-BENZYLUREA · benzyl-ure · Benzylurea · AKOS B028826 · Benzylurea98% · Benzylurea,93% · Benzylurea >benzylcarbamide
Identifikatoren & physikalische Daten
| CAS No. | 538-32-9 |
|---|---|
| Summenformel | C8H10N2O |
| Durchschnittliche Molmasse | 150,18 g/mol |
| Monoisotopische Masse | 150,07931295 g/mol |
| SMILES | NC(=O)NCc1ccccc1 |
| InChIKey | RJNJWHFSKNJCTB-UHFFFAOYSA-N |
| PubChem CID | 10853 |
| ChEMBL | CHEMBL1878784 |
| EC No. | 208-689-1 |
| DTXSID | DTXSID10202078 |
| Lokaler Name | Benzylharnstoff |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,1 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 130 |
| Schmelzpunkt | 149-151 °C(lit.) |
| Siedepunkt | 271.72°C (rough estimate) |
| Dichte | 1.1392 (rough estimate) |
| Brechungsindex | 1.6180 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 17g/lSlightly soluble in water. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 14.18±0.50(Predicted) |
| Farbe | White to off-white |
| Merck | 14,1147 |
| BRN | 2208083 |
| InChI | InChI=1S/C8H10N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11) |
| InChIKey | RJNJWHFSKNJCTB-UHFFFAOYSA-N |
| SMILES | N(CC1=CC=CC=C1)C(N)=O |
| LogP (Verteilungskoeffizient) | 0.73 at 20℃ |
| CAS Datenbank | 538-32-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.WarningH315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.There are 2 notifications provided by 5 of 6 reports by companies with hazard statement code(s).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: 20-10-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16640Urea, (phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (83.3%)Eye Irrit. 2A (83.3%)STOT SE 3 (83.3%) |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 2924 21 00 |
| RTECS-Nr. | YS1780000 |
| Toxizität | LD50 orally in Rabbit: 4410 mg/kg |
| Sicherheitshinweise (S) | 24/25-22 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Benzylurea is used as an organic chemical synthesis intermediate.