HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
6-Nitro-p-toluylsure
6-NITRO-M-TOLUIC ACID · RMA-76 · Fluralaner-029 · 5-Methyl-2-nitrobenz · 6-nitro-p-toluic acid · Fluralaner Impurity 50 · 5-Methyl-2-nitrobenzoic · 6-NITRO-M-TOLUYLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 3113-72-2 |
|---|---|
| Summenformel | C8H7NO4 |
| Durchschnittliche Molmasse | 181,15 g/mol |
| Monoisotopische Masse | 181,0375077 g/mol |
| SMILES | Cc1ccc([N+](=O)[O-])c(C(=O)O)c1 |
| InChIKey | QRRSIFNWHCKMSW-UHFFFAOYSA-N |
| PubChem CID | 18371 |
| EC No. | 221-481-5 |
| DTXSID | DTXSID1025643 |
| Lokaler Name | 6-Nitro-p-toluylsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 223 |
| LogP (Verteilungskoeffizient) | 1.63 |
| Löslichkeit | less than 1 mg/mL at 70 °F (NTP, 1992)4.7g/L(20 ºC) |
| Schmelzpunkt | 273 to 277 °F (NTP, 1992)134-136 °C (lit.) |
| Physical Description | Crystals or very light yellow solid. (NTP, 1992) |
| Siedepunkt | 314.24°C (rough estimate) |
| Dichte | 1.4283 (rough estimate) |
| Brechungsindex | 1.5468 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Powder or Crystalline Powder |
| pKa (Säurekonstante) | 2.21±0.25(Predicted) |
| Farbe | White to yellow |
| BRN | 1959031 |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| InChI | InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) |
| InChIKey | QRRSIFNWHCKMSW-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(C)=CC=C1[N+]([O-])=O |
| CAS Datenbank | 3113-72-2(CAS DataBase Reference) |
| EPA chemische Informationen | 5-Methyl-2-nitrobenzoic acid (3113-72-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| DOT-Kennzeichnung | Poison |
| Brandgefahren | Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992) |
| Gesundheitsgefahren | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| Reaktive Gruppe | Acids, Carboxylic |
| Reactivity Profile | 5-METHYL-2-NITROBENZOIC ACID is a nitrated carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in waterthose with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry. |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Acute Tox. 4 (22.2%) |
| Brandbekämpfung | Fires involving this compound can be controlled with a dry chemical, carbon dioxide, or Halon extinguisher. (NTP, 1992) |
Anwendungen & Verwendung
Verwenden
5-Methyl-2-nitrobenzoic acid is used in the preparation of methyl-N-(5-methyl-2-nitrophenyl) carbamate.