HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Nitrobenzoesure
O-NITROBENZOIC ACID · 2-nitrobenzoic · 2-NITRODRACYLIC ACID · 2-Nitrobenzoicacid,95% · Nitrobenzoic aci · 2-nitro-benzoicaci · o-Nitrobenaoicacid · o-nitro-benzoicaci
Identifikatoren & physikalische Daten
| CAS No. | 552-16-9 |
|---|---|
| Summenformel | C7H5NO4 |
| Durchschnittliche Molmasse | 167,12 g/mol |
| Monoisotopische Masse | 167,02185764 g/mol |
| SMILES | O=C(O)c1ccccc1[N+](=O)[O-] |
| InChIKey | SLAMLWHELXOEJZ-UHFFFAOYSA-N |
| PubChem CID | 11087 |
| ChEMBL | CHEMBL114719 |
| ChEBI | CHEBI:25620 |
| EC No. | 209-004-9 |
| DTXSID | DTXSID5025738 |
| Lokaler Name | 2-Nitrobenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 198 |
| Dichte | 1.575 at 68 °F (NTP, 1992) - Denser than waterwill sink1,58 g/cm3 |
| Löslichkeit | less than 1 mg/mL at 73 °F (NTP, 1992)7.8g/l6.8 g/L |
| Schmelzpunkt | 297 to 298 °F (NTP, 1992)146-148 °C(lit.) |
| Dampfdruck | 0.0000714 [mmHg] |
| Physical Description | Yellowish white crystals with an intensely sweet taste. (NTP, 1992)Yellowish-white solid[CAMEO] Off-white powder[Alfa Aesar MSDS] |
| Ionization Efficiency | Positive1.572.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Siedepunkt | 295.67°C (rough estimate) |
| Brechungsindex | 1.6280 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Fine Powder |
| pKa (Säurekonstante) | 2.16(at 18℃) |
| Farbe | Off-white |
| Wichte | 1.58 |
| Merck | 14,6588 |
| BRN | 1910632 |
| Stabilität | Stable. Incompatible with strong oxidizing agents, strong bases. |
| InChI | 1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10) |
| InChIKey | SLAMLWHELXOEJZ-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1[N+]([O-])=O |
| CAS Datenbank | 552-16-9(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 2-nitro-(552-16-9) |
| EPA chemische Informationen | o-Nitrobenzoic acid (552-16-9) |
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 (98.6%): 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 70 reports by companies from 5 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. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2-nitro-Benzoic acid, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Brandgefahren | Flash point data concerning this compound are not available, however, it is probably combustible. (NTP, 1992) |
| Gesundheitsgefahren | ACUTE/CHRONIC HAZARDS: When this compound is heated to decomposition it emits very toxic fumes. (NTP, 1992) |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See Benzoic acid and Nitrobenzene. See 3-Nitrobenzoic acid. |
| Reaktive Gruppe | Acids, CarboxylicNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic |
| Reactivity Profile | O-NITROBENZOIC ACID is incompatible with strong oxidizing agents. Also incompatible with strong bases. May react with cyanides (NTP, 1992). |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (98.6%) |
| Brandbekämpfung | Fires involving this compound can be controlled using 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, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with ethanol 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 ethanol followed by washing with a soap and water solution. Do not reenter the contaminated 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) |
| 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) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| RTECS-Nr. | DH5050000 |
| R-Sätze (R) | 36/37/38-68-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Nitrobenzoic Acid is used as a reagent in the synthesis of several organic compounds including that of novel triazoles and a tetrazole of escitalopram which act as cholinesterase inhibitors. It is also used in the one pot synthesis of 1,4-disubstituted 1,2,3-triazoles.