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2-Hydroxy-3-methylbenzoesäure
2-Hydroxy-3-methylbenzoic acid · o-Kresotinic Acid · Cresotinic acid · Hydroxytoluic acid · O-METHYLSALICYLIC ACID · ORTHO CRESOTINIC ACID · Cresotic acid · 2-ANISIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 83-40-9 |
|---|---|
| Summenformel | C8H8O3 |
| Durchschnittliche Molmasse | 152,15 g/mol |
| Monoisotopische Masse | 152,04734412 g/mol |
| SMILES | Cc1cccc(C(=O)O)c1O |
| InChIKey | WHSXTWFYRGOBGO-UHFFFAOYSA-N |
| PubChem CID | 6738 |
| ChEMBL | CHEMBL448399 |
| ChEBI | CHEBI:20141 |
| EC No. | 201-473-8 |
| DTXSID | DTXSID9038686 |
| Lokaler Name | 2-Hydroxy-3-methylbenzoesäure |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 155 |
| Stoffklassen | Other Classes -> Benzoic Acid Derivatives |
| SpringerMaterials Properties | Crystal structure |
| LogP (Verteilungskoeffizient) | 2.86 |
| Dampfdruck | 0.0000514 [mmHg]0.065-0.307Pa at 25℃ |
| Physical Description | White to slightly reddish odorless solid[Merck Index] White odorless powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 163-165 °C (lit.) |
| Siedepunkt | 234.6°C (rough estimate) |
| Dichte | 1.2143 (rough estimate) |
| Brechungsindex | 1.4945 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | methanol: soluble5%, clear to slightly hazy (colorlessto faint brown)1.5 g/L (20 ºC) |
| pKa (Säurekonstante) | pK1:2.99 (25°C) |
| Aggregatzustand | Fine Powder |
| Farbe | Almost white |
| pH | 2.8 (1.5g/l, H2O, 20℃) |
| Merck | 14,2581 |
| BRN | 2086811 |
| InChI | 1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) |
| InChIKey | WHSXTWFYRGOBGO-UHFFFAOYSA-N |
| SMILES | Cc1cccc(C(O)=O)c1O |
| LogP (Verteilungskoeffizient) | 2.79-2.86 |
| CAS Datenbank | 83-40-9(CAS DataBase Reference) |
| NIST chemische Informationen | Hydroxytoluic acid(83-40-9) |
| EPA chemische Informationen | 3-Methylsalicylic acid (83-40-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (32.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 155 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2-hydroxy-3-methyl-Status: Active Update: 05-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23670 |
| Gefahrenübersicht | An irritant that may cause serious eye injuryHarmful by ingestion[Alfa Aesar MSDS] See Salicylic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (32.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 |
| Zollcode | 29182990 |
| RTECS-Nr. | BZ4385000 |
| R-Sätze (R) | 22-37/38-41 |
| Toxizität | LD50 oral in rat: 445mg/kg |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36/39-22 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-Methylsalicylic acid is used in manufacture of dyes.