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4,6-Dichlorpyrimidin
DichloropyriMidine · 4,6-Dichoropyrimidine · NSC 37530 · 4,6-DichL · IFLAB-BB F2124-0077 · 4,6-Dichloropyrimidi · 4,6-Dichloropyridine · 4,6-Dichlorpyrimidin
Identifikatoren & physikalische Daten
| CAS No. | 1193-21-1 |
|---|---|
| Summenformel | C4H2Cl2N2 |
| Durchschnittliche Molmasse | 148,98 g/mol |
| Monoisotopische Masse | 147,95950342 g/mol |
| SMILES | Clc1cc(Cl)ncn1 |
| InChIKey | XJPZKYIHCLDXST-UHFFFAOYSA-N |
| PubChem CID | 70943 |
| ChEMBL | CHEMBL1992013 |
| EC No. | 214-770-2 |
| DTXSID | DTXSID10152403 |
| Lokaler Name | 4,6-Dichlorpyrimidin |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 25,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 70,4 |
| SpringerMaterials Properties | Schoenflies notation |
| Schmelzpunkt | 65-67 °C (lit.) |
| Siedepunkt | 176 °C (lit.) |
| Dichte | 1.6445 (rough estimate) |
| Dampfdruck | 30-390Pa at 20-50℃ |
| Brechungsindex | 1.6300 (estimate) |
| Flammpunkt | 176°C |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Löslichkeit | 95% ethanol: soluble50mg/mL, clear to very slightly hazy, colorless to yellow |
| Aggregatzustand | Crystals |
| pKa (Säurekonstante) | -4.20±0.17(Predicted) |
| Farbe | Yellow-green |
| BRN | 111195 |
| InChI | 1S/C4H2Cl2N2/c5-3-1-4(6)8-2-7-3/h1-2H |
| InChIKey | XJPZKYIHCLDXST-UHFFFAOYSA-N |
| SMILES | Clc1cc(Cl)ncn1 |
| LogP (Verteilungskoeffizient) | 1.45 at 25℃ and pH7.2 |
| Oberflächenspannung | 65.72mN/m at 1g/L and 20℃ |
| CAS Datenbank | 1193-21-1(CAS DataBase Reference) |
| NIST chemische Informationen | Pyrimidine, 4,6-dichloro-(1193-21-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302+H312+H332 (52%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 125 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 02-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10082 |
| Hazard Classes and Categories | Acute Tox. 4 (61.6%) |
| F | 19 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3263 8/PG 2 |
| Zollcode | 29335990 |
| R-Sätze (R) | 34-20/21/22-36/37 |
| Gefahrensymbole | C |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 26-36/37/39-45-27 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
4,6-Dichloropyrimidine was used in the synthesis of N-substituted azacalix[4]pyrimidines. It was used as starting reagent for the synthesis of disubstituted pyrimidines by tandem amination and Suzuki-Miyaura cross-coupling. It was also used in a biarylpyrimidine synthesis involving biaryl cross-coupling.