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2-Nitro-m-toluylsure
2-NITRO-M-TOLUIC ACID · 3-Methyl-2-nitrobenzoic · 2-NITRO-3-METHYLBENZOIC ACID · BL-ME-0 · RMA-111 · 3-Methyl-2-n · Fluralaner-028 · RSYY(Apremilast)-19
Identifikatoren & physikalische Daten
| CAS No. | 5437-38-7 |
|---|---|
| Summenformel | C8H7NO4 |
| Durchschnittliche Molmasse | 181,15 g/mol |
| Monoisotopische Masse | 181,0375077 g/mol |
| SMILES | Cc1cccc(C(=O)O)c1[N+](=O)[O-] |
| InChIKey | DGDAVTPQCQXLGU-UHFFFAOYSA-N |
| PubChem CID | 21575 |
| ChEMBL | CHEMBL1481036 |
| EC No. | 226-610-9 |
| DTXSID | DTXSID6025640 |
| Lokaler Name | 2-Nitro-m-toluylsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 223 |
| Löslichkeit | less than 1 mg/mL at 72 °F (NTP, 1992)<0.1 g/100 mL at 22 ºC |
| Schmelzpunkt | 428 to 432 °F (NTP, 1992)220-223 °C (lit.) |
| Physical Description | Prisms or white crystalline solid. (NTP, 1992)[CAMEO] White powder[Alfa Aesar MSDS] |
| Siedepunkt | 314.24°C (rough estimate) |
| Dichte | 1.4283 (rough estimate) |
| Brechungsindex | 1.5468 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 2.26±0.10(Predicted) |
| Farbe | White to Almost white |
| BRN | 1960698 |
| InChI | InChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11) |
| InChIKey | DGDAVTPQCQXLGU-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC(C)=C1[N+]([O-])=O |
| CAS Datenbank | 5437-38-7(CAS DataBase Reference) |
| EPA chemische Informationen | 3-Methyl-2-nitrobenzoic acid (5437-38-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, 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.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. |
|---|---|
| DOT-Kennzeichnung | Poison |
| Brandgefahren | Information concerning the flash point of this chemical is not available. It is probably combustible. (NTP, 1992) |
| Gesundheitsgefahren | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:TOXIC and/or CORROSIVEinhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024) |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See 2-Nitrobenzoic acid. |
| Reaktive Gruppe | Acids, CarboxylicNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic |
| Reactivity Profile | 3-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 water |
Anwendungen & Verwendung
Verwenden
2-Nitro-m-toluic Acid, is a building block used for the synthesis of various compounds. It can be used for the synthesis of novel Indolin-2-one derivatives as protein tyrosine phosphatase 1B inhibitors.