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4-Methoxy-α-toluolthiol
(4-Methoxyphenyl)methanethiol · 4-methoxy-α-toluenethiol · 4-METHOXY-ALPHA-TOLUENETHIOL · 4-Methoxybenzenemethanethiol · 4-Methoxy-α-toL · p-Methoxybenzylthiol · 4-METHOXYBENZYL MERC · p-Methoxy-α-toluenethiol
Identifikatoren & physikalische Daten
| CAS No. | 6258-60-2 |
|---|---|
| Summenformel | C8H10OS |
| Durchschnittliche Molmasse | 154,23 g/mol |
| Monoisotopische Masse | 154,04523594 g/mol |
| SMILES | COc1ccc(CS)cc1 |
| InChIKey | PTDVPWWJRCOIIO-UHFFFAOYSA-N |
| PubChem CID | 80407 |
| ChEMBL | CHEMBL1224560 |
| EC No. | 228-393-6 |
| DTXSID | DTXSID80211617 |
| Lokaler Name | 4-Methoxy-α-toluolthiol |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 10,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 87,3 |
| Siedepunkt | 90-95 °C/0.5 mmHg (lit.) |
| Dichte | 1.107 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.573(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), MethanolNot miscible or difficult to mix in water. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 9.93±0.10(Predicted) |
| Farbe | Clear colorless to light yellow |
| Geruch | at 1.00 % in propylene glycol. sulfurous slightly burnt floral balsamic anise seed |
| Geruchsart | sulfurous |
| BRN | 471686 |
| InChI | 1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3 |
| InChIKey | PTDVPWWJRCOIIO-UHFFFAOYSA-N |
| SMILES | COc1ccc(CS)cc1 |
| LogP (Verteilungskoeffizient) | 2.474 (est) |
| CAS Datenbank | 6258-60-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzenemethanethiol, 4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (83.3%) |
| F | 10-13 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3334 |
| Zollcode | 29309099 |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
4-Methoxybenzyl mercaptan is used to synthesize many ω-mercapto amino acids with side-chain lengths ranging from 3-5 methylene units. It is used as an internal standard in the Quantitative determination of wine polyfunctional mercaptans at the level of nanogram per liter.