HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Thenoesure
THIOPHENE-2-CARBOXYLIC ACID · thiophene-2-carboxylate · 2-THENOIC ACID · 2-TCA · THENOIC ACID · AKOS B022791 · 2-Thenoesure · 2-THIOPHENIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 527-72-0 |
|---|---|
| Summenformel | C5H4O2S |
| Durchschnittliche Molmasse | 128,15 g/mol |
| Monoisotopische Masse | 127,99320037 g/mol |
| SMILES | O=C(O)c1cccs1 |
| InChIKey | QERYCTSHXKAMIS-UHFFFAOYSA-N |
| PubChem CID | 10700 |
| ChEMBL | CHEMBL1222314 |
| ChEBI | CHEBI:71241 |
| EC No. | 208-423-4 |
| DTXSID | DTXSID2060177 |
| Lokaler Name | 2-Thenoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 65,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 103 |
| Stoffklassen | Other Classes -> Organic Acids |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 1.57 |
| Dampfdruck | 0.0078 [mmHg] |
| Physical Description | Solid[Merck Index] Off-white powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 125-127 °C(lit.) |
| Siedepunkt | 260 °C(lit.) |
| Dichte | 1.42 |
| Brechungsindex | 1.5160 (estimate) |
| Flammpunkt | 259-261°C |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Acetone (Slightly), Chloroform (Slightly)80 g/L (20 ºC) |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 3.49(at 25℃) |
| Farbe | White to Off-White |
| Merck | 14,9354 |
| BRN | 110150 |
| InChI | 1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) |
| InChIKey | QERYCTSHXKAMIS-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cccs1 |
| LogP (Verteilungskoeffizient) | 1.570 |
| CAS Datenbank | 527-72-0(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Thiophenecarboxylic acid(527-72-0) |
| EPA chemische Informationen | 2-Thiophenecarboxylic acid (527-72-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (11.5%): 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 52 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Thiophenecarboxylic acidStatus: Active Update: 02-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/204412-Thiophenecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intravenous LD50 (mouse) = 1,670 mg/kg[RTECS] An irritantHarmful by ingestion[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (11.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29349990 |
| RTECS-Nr. | XM8330200 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Thenoic Acid, is a sulfur-containing heterocyclic compound, used in the synthesis of pharmaceutical and biologically active compounds. It is also shown to be utilized by presumptive Rhodococcus bacterium in soil, as a sole source of carbon.