HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Aminobenzoesure
M-AMINOBENZOIC ACID · Maba · 3-aminobenzoic · META AMINO BENZOIC ACID · 3-Abz-OH · H-3-ABZ-OH · H-M-ABZ-OH · Benzaminicacid
Identifikatoren & physikalische Daten
| CAS No. | 99-05-8 |
|---|---|
| Summenformel | C7H7NO2 |
| Durchschnittliche Molmasse | 137,14 g/mol |
| Monoisotopische Masse | 137,04767847 g/mol |
| SMILES | Nc1cccc(C(=O)O)c1 |
| InChIKey | XFDUHJPVQKIXHO-UHFFFAOYSA-N |
| PubChem CID | 7419 |
| ChEMBL | CHEMBL307782 |
| ChEBI | CHEBI:42682 |
| EC No. | 202-724-4 |
| DTXSID | DTXSID3059183 |
| Lokaler Name | 3-Aminobenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 136 |
| LogP (Verteilungskoeffizient) | 0.65 |
| Löslichkeit | 5.9 mg/mL at 15 °C>20.6 [ug/mL] (The mean of the results at pH 7.4)5.9 g/L (15°C)5.9 g/L (15 ºC) |
| Schmelzpunkt | 173 °C178-180 °C(lit.) |
| Dampfdruck | 0.000278 [mmHg] |
| Physical Description | Solid[Merck Index] |
| Ionization Efficiency | Positive3.252.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Siedepunkt | 251.96°C (rough estimate) |
| Dichte | 1,51 g/cm3 |
| Brechungsindex | 1.5323 (estimate) |
| Flammpunkt | 150 °C |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | 4.78(at 25℃) |
| Aggregatzustand | Powder |
| Farbe | White-brownish to beige-brown |
| Geruch | Odorless |
| Merck | 14,421 |
| BRN | 471603 |
| Henry-Konstante | 3.7×106 mol/(m3Pa) at 25℃, Ebert et al. (2023) |
| InChI | 1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10) |
| InChIKey | XFDUHJPVQKIXHO-UHFFFAOYSA-N |
| SMILES | Nc1cccc(c1)C(O)=O |
| LogP (Verteilungskoeffizient) | 0.650 |
| CAS Datenbank | 99-05-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 3-amino-(99-05-8) |
| EPA chemische Informationen | Benzoic acid, 3-amino- (99-05-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (78.8%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (96.2%): 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 52 reports by companies from 9 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, 3-amino-Status: Active Update: 07-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22177Benzoic acid, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Gefahrenübersicht | May cause irritationMay induce methemoglobinemia[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (78.8%)Skin Irrit. 2 (98.1%)Eye Irrit. 2 (98.1%)STOT SE 3 (96.2%) |
| Unerwünschte Wirkungen | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29224995 |
| RTECS-Nr. | DG1225000 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Aminobenzoic acid is used as an intermediate for dyes, pesticides and other organic synthesis.
Herstellung & Synthese
synthetische
3-Aminobenzoic acid is prepared by the reduction of 3-nitrobenzoic acid and used in dye syntheses. Its derivative N,N-dimethyl-3- aminobenzoic acid is also used in the production of dyes.