HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Nitro-o-kresol
5-NITRO-O-CRESOL · 2-HYDROXY-4-NITROTOLUENE · -5-nitrophenoL · 5-NITRO-2-CRESOL · 5-NITRO-0-CRESOL · o-Cresol, 5-nitro- · 5-Nitro-o-cresol>5-Nitro ortho cresol · 2-Methyl-5-nitrophen
Identifikatoren & physikalische Daten
| CAS No. | 5428-54-6 |
|---|---|
| Summenformel | C7H7NO3 |
| Durchschnittliche Molmasse | 153,14 g/mol |
| Monoisotopische Masse | 153,04259308 g/mol |
| SMILES | Cc1ccc([N+](=O)[O-])cc1O |
| InChIKey | UMFDLIXUUJMPSI-UHFFFAOYSA-N |
| PubChem CID | 93576 |
| ChEMBL | CHEMBL4303614 |
| EC No. | 226-580-7 |
| DTXSID | DTXSID4063874 |
| Lokaler Name | 5-Nitro-o-kresol |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 154 |
| Schmelzpunkt | 111-115 °C(lit.) |
| Siedepunkt | 180 °C / 15mmHg |
| Dichte | 1.320±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 8.68±0.19(Predicted) |
| Farbe | Light yellow to Brown |
| InChI | InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3 |
| InChIKey | UMFDLIXUUJMPSI-UHFFFAOYSA-N |
| SMILES | C1(O)=CC([N+]([O-])=O)=CC=C1C |
| CAS Datenbank | 5428-54-6(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Methyl-5-nitrophenol(5428-54-6) |
| EPA chemische Informationen | Phenol, 2-methyl-5-nitro- (5428-54-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (14.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (14.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2446 6.1/PG 3 |
| Zollcode | 29089000 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
2-Methyl-5-nitrophenol is used as a reactant in the preparation of pyranocarbazole alkaloids.