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2,4-Dichlorpyrimidin
2,4-Dichlorpyrimidin · 2,6-DICHLOROPYRIMIDINE · 2,4-dichloropyrimidine hydrochloride · 2,4DCPY · NSC 20212 · NSC 37531 · NSC 49119 · AKOS 91058
Identifikatoren & physikalische Daten
| CAS No. | 3934-20-1 |
|---|---|
| Summenformel | C4H2Cl2N2 |
| Durchschnittliche Molmasse | 148,98 g/mol |
| Monoisotopische Masse | 147,95950342 g/mol |
| SMILES | Clc1ccnc(Cl)n1 |
| InChIKey | BTTNYQZNBZNDOR-UHFFFAOYSA-N |
| PubChem CID | 77531 |
| ChEMBL | CHEMBL3188699 |
| EC No. | 223-508-6 |
| DTXSID | DTXSID9049293 |
| Lokaler Name | 2,4-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 | 78,4 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 1.16 |
| Schmelzpunkt | 57-61 °C (lit.) |
| Siedepunkt | 101 °C/23 mmHg (lit.) |
| Dichte | 1.6445 (rough estimate) |
| Brechungsindex | 1.6300 (estimate) |
| Flammpunkt | 101°C/23mm |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)Soluble in water (partly), methanol, chloroform, and ethyl acetate. |
| Aggregatzustand | Powder, Crystals and/or Chunks |
| pKa (Säurekonstante) | -2.84±0.20(Predicted) |
| Farbe | White to yellow to beige or grayish |
| BRN | 110911 |
| InChI | 1S/C4H2Cl2N2/c5-3-1-2-7-4(6)8-3/h1-2H |
| InChIKey | BTTNYQZNBZNDOR-UHFFFAOYSA-N |
| SMILES | Clc1ccnc(Cl)n1 |
| CAS Datenbank | 3934-20-1(CAS DataBase Reference) |
| NIST chemische Informationen | Pyrimidine, 2,4-dichloro-(3934-20-1) |
| EPA chemische Informationen | Pyrimidine, 2,4-dichloro- (3934-20-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (93.5%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 93 reports by companies from 22 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 25-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/20650 |
| Hazard Classes and Categories | Skin Irrit. 2 (93.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1759 |
| Zollcode | 29335990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-28A |
| Gefahrenklasse | 8Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,4-Dichloropyrimidine was used in the synthesis of medicinally important 4-aryl-5-pyrimidinylimidazoles.
Herstellung & Synthese
synthetische
Obtained by chlorination of uracil. Add uracil, phosphorus trichloride, and xylene amine into the reaction pot, heat to 130 ℃, reflux for about 45min, slightly cool, put in crushed ice, that is, the precipitation of purple solid, filtered while hot and not dissolved, washed with ice water, vacuum drying, a kind of purple crude, decolorized with petroleum ether (boiling range of 60-90 ℃), recrystallized, obtained 2,4-dichloropyrimidine.