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3-Nitro-p-kresol
3-NITRO-P-CRESOL · 3-NITR · NSC 41205 · Nitropcresol · NITRO-4-CRESOL · -3-nitrophenoL · p-Cresol, 3-nitro- · TIMTEC-BB SBB008513
Identifikatoren & physikalische Daten
| CAS No. | 2042-14-0 |
|---|---|
| Summenformel | C7H7NO3 |
| Durchschnittliche Molmasse | 153,14 g/mol |
| Monoisotopische Masse | 153,04259308 g/mol |
| SMILES | Cc1ccc(O)cc1[N+](=O)[O-] |
| InChIKey | BQEXDUKMTVYBRK-UHFFFAOYSA-N |
| PubChem CID | 16271 |
| EC No. | 218-044-6 |
| DTXSID | DTXSID90879085 |
| Lokaler Name | 3-Nitro-p-kresol |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 154 |
| Stoffklassen | Nitrogen Compounds -> Nitrophenols |
| Dampfdruck | 0.000632 [mmHg]0.084Pa at 25℃ |
| Physical Description | Yellow crystalline powder with an odor like phenol[Alfa Aesar MSDS] |
| Schmelzpunkt | 78-81 °C (lit.) |
| Siedepunkt | 266.03°C (rough estimate) |
| Dichte | 1.2744 (estimate) |
| Brechungsindex | 1.5744 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Ethyl Acetate, MethanolSlightly soluble in water. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 8.66±0.10(Predicted) |
| Farbe | Pale Yellow Crystalline |
| Kosmetik-Inhaltsstoffe Funktionen | HAIR DYEING |
| InChI | InChI=1S/C7H7NO3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3 |
| InChIKey | BQEXDUKMTVYBRK-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=C(C)C([N+]([O-])=O)=C1 |
| LogP (Verteilungskoeffizient) | 2.18 at 25℃ |
| CAS Datenbank | 2042-14-0(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Methyl-3-nitrophenol(2042-14-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (60.4%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 182 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 04-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17070 |
| Gefahrenübersicht | A skin and strong eye irritantHarmful by ingestion, inhalation, and skin absorption[Alfa Aesar MSDS] See 3-Nitrophenol. |
| Hazard Classes and Categories | Acute Tox. 4 (60.4%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2446 |
| Zollcode | 29089990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 37/39-26-36 |
| Gefahrenklasse | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
3-Nitro-4-methylphenol (cas# 2042-14-0) is a compound useful in organic synthesis.