2-Methyl-4-nitroanisol
2-METHYL-4-NITROPHENOL (4-NITRO-O-CRESOL) · 4-nitro-o-creso · 4-NITRO-2-CRESOL · 4-NITRO-O-CRESOL · 4-NITRO-0-CRESOL · 4-Nitro-o-cresol>2-METHYL-4-NITROPHEN · 4-Nitro-2-methylphenol · 2-METHYL-4-NITROPHENOL
Identifikatoren & physikalische Daten
| CAS No. | 99-53-6 |
|---|---|
| Summenformel | C7H7NO3 |
| Durchschnittliche Molmasse | 153,14 g/mol |
| Monoisotopische Masse | 153,04259309 g/mol |
| SMILES | Cc1cc([N+](=O)[O-])ccc1O |
| InChIKey | KDQPMQNHVQVVMR-UHFFFAOYSA-N |
| PubChem CID | 7442 |
| ChEMBL | CHEMBL107610 |
| EC No. | 202-763-7 |
| DTXSID | DTXSID4073889 |
| Lokaler Name | 2-Methyl-4-nitroanisol |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 154 |
| Kovats Retention Index | 1588157116441665 |
| Schmelzpunkt | 93-98 °C(lit.) |
| Siedepunkt | 266.03°C (rough estimate) |
| Dichte | 1.2744 (estimate) |
| Brechungsindex | 1.5744 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 7.43±0.22(Predicted) |
| Farbe | Off-White |
| InChI | InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3 |
| InChIKey | KDQPMQNHVQVVMR-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=C([N+]([O-])=O)C=C1C |
| CAS Datenbank | 99-53-6(CAS DataBase Reference) |
| EPA chemische Informationen | Phenol, 2-methyl-4-nitro- (99-53-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2446 6.1/PG 3 |
| Zollcode | 2908990000 |
| RTECS-Nr. | GP2700000 |
| R-Sätze (R) | 22-36/37/38 |
| Toxizität | LD50 oral(mouse) 390 mg/kg |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 6.1Acute 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-4-nitrophenol is suitable as a target compound in the study on measurement of methylnitrophenol concentrations and stable isotope ratios in the atmospheric particulate matter and as an internal standard in the determination of monoaromatic nitro compounds in atmospheric aerosols using high performance liquid chromatography electrospray tandem mass spectrometry (HPLC/ESI-MS/MS) method.It may be used as starting material in the synthesis of 2-bromo-4-nitro-6-methylphenol.
Herstellung & Synthese
synthetische
2-methyl-4-nitrophenol is prepared by the reaction of 2-methyl-4-nitroaniline with sodium hydroxide and hydrochloric acid.