HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Methoxybenzolthiol
3-METHOXYTHIOPHENOL · meta-Methoxybenzenethiol · Methoxybenzenethiol · M-METHOXYBENZENETHIOL · 3-Methoxy · 2-Thioanisole · 3-Mercaptoanisol · 3-MERCAPTOANISOLE
Identifikatoren & physikalische Daten
| CAS No. | 15570-12-4 |
|---|---|
| Summenformel | C7H8OS |
| Durchschnittliche Molmasse | 140,2 g/mol |
| Monoisotopische Masse | 140,02958588 g/mol |
| SMILES | COc1cccc(S)c1 |
| InChIKey | QMVAZEHZOPDGHA-UHFFFAOYSA-N |
| PubChem CID | 84989 |
| ChEMBL | CHEMBL122066 |
| EC No. | 239-617-7 |
| DTXSID | DTXSID3074652 |
| Lokaler Name | 3-Methoxybenzolthiol |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 10,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 85 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Schmelzpunkt | 264.4-268.3 °C (decomp) |
| Siedepunkt | 223-226 °C (lit.) |
| Dichte | 1.13 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.587(lit.) |
| Flammpunkt | 205 °F |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 6.36±0.10(Predicted) |
| Aggregatzustand | clear liquid |
| Wichte | 1.130 |
| Farbe | Colorless to Almost colorless |
| Löslichkeit | Not miscible or difficult to mix in water. Soluble in methanol, benzene, hexane, toluene and dichloromethane. |
| BRN | 2041496 |
| InChI | 1S/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,1H3 |
| InChIKey | QMVAZEHZOPDGHA-UHFFFAOYSA-N |
| SMILES | COc1cccc(S)c1 |
| LogP (Verteilungskoeffizient) | 2.320 (est) |
| CAS Datenbank | 15570-12-4(CAS DataBase Reference) |
| NIST chemische Informationen | meta-Methoxybenzenethiol(15570-12-4) |
| EPA chemische Informationen | Benzenethiol, 3-methoxy- (15570-12-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (27%): Fatal if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 137 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 2 (27%) |
| F | 13 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2810 6.1/PG 3 |
| Zollcode | 29309070 |
| R-Sätze (R) | 20/21/22-36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Harmful/Stench |
| Sicherheitshinweise (S) | 26-36/37-37/39 |
| Gefahrenklasse | IRRITANT, STENCHEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Labelled analogue 3-Methoxy cy as phencyclidine but differs in terms binding affinity. 3-Methoxy