Identifikatoren & physikalische Daten
| CAS No. | 118-90-1 |
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| Summenformel | C8H8O2 |
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| Durchschnittliche Molmasse | 136,15 g/mol |
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| Monoisotopische Masse | 136,0524295 g/mol |
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| SMILES | Cc1ccccc1C(=O)O |
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| InChIKey | ZWLPBLYKEWSWPD-UHFFFAOYSA-N |
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| PubChem CID | 8373 |
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| ChEMBL | CHEMBL114957 |
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| ChEBI | CHEBI:36632 |
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| EC No. | 204-284-9 |
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| DTXSID | DTXSID6026161 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
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| Polarare Oberfläche (TPSA) | 37,3 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 10 |
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| Formalladung | 0 |
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| Komplexität | 131 |
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| Stoffklassen | Other Classes -> Organic Acids |
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| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
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| LogP (Verteilungskoeffizient) | 2.462.18 |
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| Dichte | 1.062 at 239 °F (NTP, 1992) - Denser than waterwill sink1.151±0.06 g/cm3(Predicted) |
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| Löslichkeit | less than 1 mg/mL at 66 °F (NTP, 1992)1.18 mg/mL at 25 °C |
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| Siedepunkt | 496 to 498 °F at 760 mmHg (NTP, 1992)259 °C |
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| Schmelzpunkt | 225 to 226 °F (NTP, 1992)103.7 °C |
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| Physical Description | O-toluic acid appears as pale yellow crystals or off-white flaky solid. (NTP, 1992)Pale yellow or off-white solid[CAMEO] White to pale cream crystalline powder with an aromatic odor[Alfa Aesar MSDS] |
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| pKa (Säurekonstante) | 3.95±0.25(Predicted) |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 25.3% (40 of 158) of reports.WarningH302 (11.4%): 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 158 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | Chemical: Benzoic acid, 2-methyl-Status: Active Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/249282-Methylbenzoic acid: Does not have an individual approval but may be used under an appropriate group standard |
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| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
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| Brandgefahren | Flash point data for this chemical are not available. It is probably combustible. Fine dust dispensed in air in sufficient concentrations, and in the presence of an ignition source is a potential dust explosion hazard. (NTP, 1992) |
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| Gesundheitsgefahren | SYMPTOMS: Symptoms of exposure to this compound include irritation of the skin and eyes. |
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| Gefahrenübersicht | Causes rigidity or spasticity in intraperitoneal lethal-dose studies of mice (LD50 = 422 mg/kg)[RTECS] A skin and eye irritant[NTP] A skin and strong eye irritant[Alfa Aesar MSDS] |
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| Reaktive Gruppe | Acids, Carboxylic |
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| Reactivity Profile | O-TOLUIC ACID is a 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 |
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