HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
m-Tolylisocyanat
1-isocyanato-3-methylbenzene · 3-METHYLPHENYL ISOCYANATE · M-TOLYISOCYANATE · m-Tolyl isocyate · 3-TOLYL ISOCYANATE · M-TOLYL ISOCYANATE · m-Tolylcarbonimide · M-TOLUENEISOCYANATE
Identifikatoren & physikalische Daten
| CAS No. | 621-29-4 |
|---|---|
| Summenformel | C8H7NO |
| Durchschnittliche Molmasse | 133,15 g/mol |
| Monoisotopische Masse | 133,05276384 g/mol |
| SMILES | Cc1cccc(N=C=O)c1 |
| InChIKey | CPPGZWWUPFWALU-UHFFFAOYSA-N |
| PubChem CID | 69303 |
| EC No. | 210-676-0 |
| DTXSID | DTXSID9060732 |
| Lokaler Name | m-Tolylisocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 149 |
| Siedepunkt | 75-76 °C12 mm Hg(lit.) |
| Dichte | 1.033 g/mL at 25 °C(lit.) |
| Dampfdruck | 56.3Pa at 25℃ |
| Brechungsindex | n20/D 1.5305(lit.) |
| Flammpunkt | 150 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Yellow to Orange |
| Löslichkeit | 10g/L at 20℃ |
| BRN | 386149 |
| InChI | 1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3 |
| InChIKey | CPPGZWWUPFWALU-UHFFFAOYSA-N |
| SMILES | Cc1cccc(c1)N=C=O |
| LogP (Verteilungskoeffizient) | 1.4 |
| CAS Datenbank | 621-29-4(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, 1-isocyanato-3-methyl-(621-29-4) |
| EPA chemische Informationen | Benzene, 1-isocyanato-3-methyl- (621-29-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (40.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P233, P260, P261, P264, P264+P265, P271, P272, P273, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 74 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 04-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11063 |
| Hazard Classes and Categories | Skin Corr. 1C (40.5%) |
| F | 10-21 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2206 6.1/PG 2 |
| Zollcode | 29291090 |
| RTECS-Nr. | CZ6315000 |
| R-Sätze (R) | 26-36/37/38-42 |
| Gefahrensymbole | T+ |
| Sicherheitshinweise (S) | 23-26-36/37/39-45 |
| Gefahrenklasse | 6.1Acute Tox. 1 InhalationEye Dam. 1Resp. Sens. 1Skin Corr. 1CSkin Sens. 1STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
m-Tolyl isocyanate was used as reagent during the synthesis of C5-cyclohexyl analog of the cholecystokinin type-B receptor antagonist L-365,260.