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4,5-Dimethyl-o-phenylendiamin
4,5-DIMETHYL-1,2-PHENYLENEDIAMINE · 4,5-Dimethyl-ortho-phenylenediamine · 4,5-Dimethyl-1,2-benzenediamine · 4,5-DimethyL · 4-flouro-2-nitro aniline · 4,5-DIMETHYL-BENZENE-1,2-DIAMINE · 4,5-DIAMINO-O-XYLENE · Methylcobalamin Impurity 1
Identifikatoren & physikalische Daten
| CAS No. | 3171-45-7 |
|---|---|
| Summenformel | C8H12N2 |
| Durchschnittliche Molmasse | 136,19 g/mol |
| Monoisotopische Masse | 136,10004838 g/mol |
| SMILES | Cc1cc(N)c(N)cc1C |
| InChIKey | XSZYBMMYQCYIPC-UHFFFAOYSA-N |
| PubChem CID | 76635 |
| ChEMBL | CHEMBL1229654 |
| EC No. | 221-635-1 |
| DTXSID | DTXSID1062885 |
| Lokaler Name | 4,5-Dimethyl-o-phenylendiamin |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 52 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 99,8 |
| Stoffklassen | Nitrogen Compounds -> Amines, Aromatic |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Physical Description | Beige crystalline solid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 127-129 °C (lit.) |
| Siedepunkt | 279.6±35.0 °C(Predicted) |
| Dichte | 1.076±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 5.02±0.10(Predicted) |
| Aggregatzustand | Crystalline Mass, Crystals or Chunks |
| Farbe | White to yellow to brownish |
| Löslichkeit | Slightly soluble in water. |
| InChI | InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3 |
| InChIKey | XSZYBMMYQCYIPC-UHFFFAOYSA-N |
| SMILES | C1(N)=CC(C)=C(C)C=C1N |
| CAS Datenbank | 3171-45-7(CAS DataBase Reference) |
| EPA chemische Informationen | 1,2-Benzenediamine, 4,5-dimethyl- (3171-45-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1,2-Benzenediamine, 4,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Sigma-Aldrich MSDS] See o-Phenylenediamine. |
| Hazard Classes and Categories | Acute Tox. 4 (10.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29212900 |
| R-Sätze (R) | 36/37/38-36 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 6.1(a) |
| Verpackungsgruppe | II |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Employed in the preparation of transition metal complexes1 and quinoxalinones.2