HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
(Nitromethyl)benzene
α-Nitrotoluene · Phenylnitromethane · Benzene, (nitromethyl)- · -Nitrotoluene · A-NITROTOLUENE · ALPHA-NITROTOLUENE · Nitrophenylmethane · (NITROMETHYL)BENZENE
Identifikatoren & physikalische Daten
| CAS No. | 622-42-4 |
|---|---|
| Summenformel | C7H7NO2 |
| Durchschnittliche Molmasse | 137,14 g/mol |
| Monoisotopische Masse | 137,04767847 g/mol |
| SMILES | O=[N+]([O-])Cc1ccccc1 |
| InChIKey | VLZLOWPYUQHHCG-UHFFFAOYSA-N |
| PubChem CID | 69321 |
| EC No. | 806-052-8 |
| DTXSID | DTXSID7074294 |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 113 |
| Kovats Retention Index | 1152 |
| Schmelzpunkt | 80.7 °C(Solv: ethanol (64-17-5)) |
| Siedepunkt | 251.96°C (rough estimate) |
| Dichte | 1.1596 |
| Brechungsindex | 1.5323 (estimate) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 6.93±0.10(Predicted) |
| Aggregatzustand | oil |
| Farbe | Red to brown |
| BRN | 1100252 |
| InChI | 1S/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2 |
| InChIKey | VLZLOWPYUQHHCG-UHFFFAOYSA-N |
| SMILES | [N+](=O)([O-])Cc1ccccc1 |
| EPA chemische Informationen | .alpha.-Nitrotoluene (622-42-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.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. 3 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1 / PGIII |
| Zollcode | 29042020 |
| R-Sätze (R) | 20/21/22-36/37/38-25 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | IRRITANT, TOXICAcute Tox. 3 Oral |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
(Nitromethyl)benzene is used in method for simultaneously measuring nitrogen and oxygen isotope compounds of natural nitrate and nitrite.