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6-Hydroxy-m-toluylsure
2-HYDROXY-5-METHYLBENZOIC ACID · NSC 38518 · O-CRESOTIC ACID · P-CRESOTIC ACID · p-cresotinicacid · 2,5-cresoticacid · 2,5-Cresotic acid · p-Cresotinic acid
Identifikatoren & physikalische Daten
| CAS No. | 89-56-5 |
|---|---|
| Summenformel | C8H8O3 |
| Durchschnittliche Molmasse | 152,15 g/mol |
| Monoisotopische Masse | 152,04734412 g/mol |
| SMILES | Cc1ccc(O)c(C(=O)O)c1 |
| InChIKey | DLGBEGBHXSAQOC-UHFFFAOYSA-N |
| PubChem CID | 6973 |
| ChEMBL | CHEMBL1161012 |
| EC No. | 201-918-6 |
| DTXSID | DTXSID20237472 |
| Lokaler Name | 6-Hydroxy-m-toluylsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 155 |
| Schmelzpunkt | 150-154 °C (lit.) |
| Siedepunkt | 234.6°C (rough estimate) |
| Dichte | 1.2143 (rough estimate) |
| Brechungsindex | 1.4945 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | pK1:4.08 (25°C) |
| Farbe | White to beige |
| Löslichkeit | 21.9g/L(100 ºC) |
| Merck | 14,2582 |
| BRN | 1909076 |
| InChI | 1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) |
| InChIKey | DLGBEGBHXSAQOC-UHFFFAOYSA-N |
| SMILES | Cc1ccc(O)c(c1)C(O)=O |
| CAS Datenbank | 89-56-5(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Methylsalicylic acid(89-56-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (98%): 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (98%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29182110 |
| RTECS-Nr. | GP3920200 |
| R-Sätze (R) | 22-37/38-41-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-36/39-22-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Toxicity is similar to salicylic acid. 5-Methylsalicylic acid is used in manufacturing of dyes.
Herstellung & Synthese
synthetische
5-Methylsalicylic acid can be prepared by hydroxylation of 3-methylbenzoic acid.