HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2,5-Dimethoxythiophenol
2,5-DIMETHOXYBENZENETHIOL · DiMethoxythiophenol · 2,5-DIMETHOXYTHIOPHE · 2,5-DIMETHOXYTHIOPHENE · 2,5-DIMETHOXYTHIOPHENOL · 2C5-DIMETHOXYTHIOPHENOL · 2,5-Dimethoxy thiophenyl · Benzenethiol, 2,5-dimethoxy-
Identifikatoren & physikalische Daten
| CAS No. | 1483-27-8 |
|---|---|
| Summenformel | C8H10O2S |
| Durchschnittliche Molmasse | 170,23 g/mol |
| Monoisotopische Masse | 170,04015073 g/mol |
| SMILES | COc1ccc(OC)c(S)c1 |
| InChIKey | SESUUAOAUZDHHP-UHFFFAOYSA-N |
| PubChem CID | 519009 |
| EC No. | 626-652-1 |
| DTXSID | DTXSID30333873 |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 19,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 119 |
| Schmelzpunkt | 248.3-252.0 °C (decomp) |
| Siedepunkt | 88-90 °C/0.5 mmHg (lit.) |
| Dichte | 1.134 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.5860(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Chloroform, Methanol |
| Aggregatzustand | Oil |
| pKa (Säurekonstante) | 6.37±0.48(Predicted) |
| Farbe | Clear colorless to Pale Yellow |
| BRN | 1867842 |
| InChI | 1S/C8H10O2S/c1-9-6-3-4-7(10-2)8(11)5-6/h3-5,11H,1-2H3 |
| InChIKey | SESUUAOAUZDHHP-UHFFFAOYSA-N |
| SMILES | COc1ccc(OC)c(S)c1 |
| LogP (Verteilungskoeffizient) | 2.300 (est) |
| CAS Datenbank | 1483-27-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (90.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (11.4%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (90.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2810 |
| Zollcode | 2930909899 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant/Stench |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 9Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
Das 2,5-Dimethoxythiophenol bildet farblose bis schwach gelbe, wasserunlösliche, penetrant riechende Kristalle. Es besitzt nur wissenschaftliches Interesse.
Verwenden
2,5-Dimethoxythiophenol is a thiophenol derivative used in the preparation of dihydrofolate reductase inhibitors and potential antitumor agents.