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2,3-Benzodiazin
PHZ · PHTHALAZINE · β-Phenodiazine · Phthalazine>Phthalazine~99% · Phthalazine,98% · 2,3-Benzodiazin · 2,3-BENZODIAZINE · beta-Phenodiazine
Identifikatoren & physikalische Daten
| CAS No. | 253-52-1 |
|---|---|
| Summenformel | C8H6N2 |
| Durchschnittliche Molmasse | 130,15 g/mol |
| Monoisotopische Masse | 130,05309819 g/mol |
| SMILES | c1ccc2cnncc2c1 |
| InChIKey | LFSXCDWNBUNEEM-UHFFFAOYSA-N |
| PubChem CID | 9207 |
| ChEMBL | CHEMBL1650268 |
| ChEBI | CHEBI:36597 |
| EC No. | 205-963-2 |
| DTXSID | DTXSID9049407 |
| Lokaler Name | 2,3-Benzodiazin |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 25,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 99,8 |
| Stoffklassen | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| SpringerMaterials Properties | Angular frequency |
| LogP (Verteilungskoeffizient) | 0.57 |
| Physical Description | Pale yellow solid[Merck Index] Yellow crystalline solid[Sigma-Aldrich MSDS] |
| Ionization Efficiency | Positive3.32.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Schmelzpunkt | 89-92 °C(lit.) |
| Siedepunkt | 189 °C29 mm Hg(lit.) |
| Dichte | 1.1509 (rough estimate) |
| Brechungsindex | 1.6231 (estimate) |
| Flammpunkt | 178-180°C/15mm |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Soluble in water, methanol, chloroform. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.47(at 20℃) |
| Farbe | Slightly brown to beige |
| Merck | 14,7370 |
| BRN | 109240 |
| InChI | 1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H |
| InChIKey | LFSXCDWNBUNEEM-UHFFFAOYSA-N |
| SMILES | c1ccc2cnncc2c1 |
| CAS Datenbank | 253-52-1(CAS DataBase Reference) |
| NIST chemische Informationen | Phthalazine(253-52-1) |
| EPA chemische Informationen | Phthalazine (253-52-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Gefahrenübersicht | Suspected mutagen[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Muta. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38-68 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 24/25-37/39-36-26-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Aquatic Chronic 3Muta. 2 |
Anwendungen & Verwendung
Verwenden
Phthalazine is a heterocyclic organic compound isomeric with quinoxaline, cinnoline and quinazoline. Aminophthalazine compounds serve as effective phosphodiesterase (PDE) inhibitors.