HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Nitro-p-toluylsure
AKOS BBS-00007715 · RARECHEM AL BO 1292 · 3-Nitro-p-toluylsure · 3-NITRO-P-TOLUIC ACID · 4-Methyl-3-nitrobenzoic · 4-methyl-3-nitro-benzoicaci · 4-Methy-3-nitrobenzoic acid · 4-METHYL-3-NITROBENZOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 96-98-0 |
|---|---|
| Summenformel | C8H7NO4 |
| Durchschnittliche Molmasse | 181,15 g/mol |
| Monoisotopische Masse | 181,0375077 g/mol |
| SMILES | Cc1ccc(C(=O)O)cc1[N+](=O)[O-] |
| InChIKey | BBEWSMNRCUXQRF-UHFFFAOYSA-N |
| PubChem CID | 7319 |
| ChEMBL | CHEMBL1488599 |
| EC No. | 202-549-3 |
| DTXSID | DTXSID6025642 |
| Lokaler Name | 3-Nitro-p-toluylsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| 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)0.257g/l<0.1 g/100 mL at 22 ºC |
| Schmelzpunkt | 369 to 374 °F (NTP, 1992)187-190 °C (lit.) |
| Physical Description | Prismatic crystals or off-white powder. (NTP, 1992)Solid[CAMEO] Light yellow crystalline solid[Sigma-Aldrich MSDS] |
| Siedepunkt | 314.24°C (rough estimate) |
| Dichte | 1.4283 (rough estimate) |
| Dampfdruck | 0.001Pa at 20℃ |
| Brechungsindex | 1.5468 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.66±0.10(Predicted) |
| Farbe | White to light yellow |
| BRN | 1874411 |
| InChI | 1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11) |
| InChIKey | BBEWSMNRCUXQRF-UHFFFAOYSA-N |
| SMILES | Cc1ccc(cc1[N+]([O-])=O)C(O)=O |
| LogP (Verteilungskoeffizient) | 1.65 at 23℃ and pH6.3-6.7 |
| CAS Datenbank | 96-98-0(CAS DataBase Reference) |
| EPA chemische Informationen | 4-Methyl-3-nitrobenzoic acid (96-98-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.WarningH302 (83%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (14.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (14.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (12.8%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 47 reports by companies.There are 5 notifications provided by 45 of 47 reports by companies with hazard statement code(s).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. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 28-04-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/5345 |
| 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 | May cause irritationHarmful by ingestionMay cause allergic reactions in sensitive individuals[Sigma-Aldrich MSDS] See 4-Nitrobenzoic acid and 3-Nitrobenzoic acid. |
| Reaktive Gruppe | Acids, CarboxylicNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic |
| Reactivity Profile | 4-METHYL-3-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 (83%)Skin Irrit. 2 (14.9%)Eye Irrit. 2A (14.9%)STOT SE 3 (12.8%) |
| Brandbekämpfung | Fires involving this compound can be controlled with a dry chemical, carbon dioxide, or Halon extinguisher. (NTP, 1992) |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.INHALATION: IMMEDIATELY leave the contaminated areatake deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be usedif not available, use a level of protection greater than or equal to that advised under Protective Clothing.INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992) |
| Freisetung ohne Brand | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992) |
| Isolation and Evacuation | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directionsalso, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024) |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38-20/21/22-22 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36/37/39-26-22-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Methyl-3-nitrobenzoic acid was used in the synthesis of one-dimensional (1D) lanthanide coordination complexes.