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2,4,5-Trichloropyrimidine
2,4,5-TrichL · 2,4,5-Trichloropyrim · 2,4,5-Tricluoroaniline · 2,5,6-TRICHLOROPYRIMIDINE · 2,4,5-TRICHLOROPYRIMIDINE · 2,4,5-Trichloro-1,3-diazine · 2,4,5-three chloropyriMidine · Pyrimidine, 2,4,5-trichloro-
Identifikatoren & physikalische Daten
| CAS No. | 5750-76-5 |
|---|---|
| Summenformel | C4HCl3N2 |
| Durchschnittliche Molmasse | 183,42 g/mol |
| Monoisotopische Masse | 181,920531 g/mol |
| SMILES | Clc1ncc(Cl)c(Cl)n1 |
| InChIKey | GIKMWFAAEIACRF-UHFFFAOYSA-N |
| PubChem CID | 237259 |
| ChEMBL | CHEMBL1979246 |
| EC No. | 628-281-0 |
| DTXSID | DTXSID50206116 |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 25,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 99 |
| Siedepunkt | 84°C 1mm |
| Dichte | 1.6001 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.574(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Inert atmosphere,Store in freezer, under -20°C |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | -4.26±0.29(Predicted) |
| Farbe | Colorless to Light orange to Yellow |
| Löslichkeit | Not miscible or difficult to mix in water. |
| BRN | 4449 |
| InChI | InChI=1S/C4HCl3N2/c5-2-1-8-4(7)9-3(2)6/h1H |
| InChIKey | GIKMWFAAEIACRF-UHFFFAOYSA-N |
| SMILES | C1(Cl)=NC=C(Cl)C(Cl)=N1 |
| CAS Datenbank | 5750-76-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 3.4% (2 of 58) of reports.DangerH314 (10.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (86.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (86.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (84.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 58 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 58 reports by companies.There are 11 notifications provided by 56 of 58 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. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (10.3%)Skin Irrit. 2 (86.2%)Eye Irrit. 2 (86.2%)STOT SE 3 (84.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3267 |
| Zollcode | 29335990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 8Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
2,4,5-Trichloropyrimidine is used in the synthesis of potent and selective anaplastic lymphoma kinase (ALK-5) inhibitors, used as an anti-tumor treatment. Also used in the synthesis of EGFR inhibitors.