HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Nitro-o-kresol
3-NITRO-O-CRESOL · 3-Nitro-o-kresol · BUTTPARK 52\11-30 · TIMTEC-BB SBB008485 · 3-Nitro-o-cresol>2-METHYL-3-NITROPHENOL · 3-NITRO-2-METHYLPHENOL · 2-Methyl-3-nitrophenyl · 3-Nitro-o-cresol (OH=1)
Identifikatoren & physikalische Daten
| CAS No. | 5460-31-1 |
|---|---|
| Summenformel | C7H7NO3 |
| Durchschnittliche Molmasse | 153,14 g/mol |
| Monoisotopische Masse | 153,04259308 g/mol |
| SMILES | Cc1c(O)cccc1[N+](=O)[O-] |
| InChIKey | GAKLFAZBKQGUBO-UHFFFAOYSA-N |
| PubChem CID | 79579 |
| EC No. | 226-739-0 |
| DTXSID | DTXSID00203034 |
| Lokaler Name | 3-Nitro-o-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 |
| Schmelzpunkt | 146-148 °C (lit.) |
| Siedepunkt | 147.0-152.0°C |
| Dichte | 1.2744 (estimate) |
| Brechungsindex | 1.5744 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | 95% ethanol: soluble50mg/mL |
| pKa (Säurekonstante) | 9.11±0.25(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | Light yellow to Brown to Dark green |
| BRN | 1946057 |
| InChI | InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3 |
| InChIKey | GAKLFAZBKQGUBO-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=CC([N+]([O-])=O)=C1C |
| CAS Datenbank | 5460-31-1(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Nitro-o-cresol(5460-31-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (93.8%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (93.8%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2446 6.1/PG 3 |
| Zollcode | 29089000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 26-36/37-36/37/39-36-24/25 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye 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
2-Methyl-3-nitrophenol was used as internal standard to develop a method for measurement of stable isotope ratio of methylnitrophenols in atmospheric particulate matter.