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(Phenylthio)essigsure
2-phenylethanethioic O-acid · (phenylthio)acetic · RARECHEM AL BO 0363 · α-Carboxythioanisole · (PHENYLTHIO)ACETIC A · Phenylthio)acetic ac · (Phenylthio)acetiAcid · Phenylthioglycolicacid
Identifikatoren & physikalische Daten
| CAS No. | 103-04-8 |
|---|---|
| Summenformel | C8H8O2S |
| Durchschnittliche Molmasse | 168,21 g/mol |
| Monoisotopische Masse | 168,0245005 g/mol |
| SMILES | O=C(O)CSc1ccccc1 |
| InChIKey | MOTOSAGBNXXRRE-UHFFFAOYSA-N |
| PubChem CID | 59541 |
| ChEMBL | CHEMBL459548 |
| EC No. | 203-073-9 |
| DTXSID | DTXSID4074431 |
| Lokaler Name | (Phenylthio)essigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 130 |
| Stoffklassen | Other Classes -> Organic Acids |
| Kosmetika | Antioxidant |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 1.88 |
| Dampfdruck | 0.000278 [mmHg] |
| Physical Description | Beige powder with a stench[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 60-63 °C (lit.) |
| Siedepunkt | 314.4±25.0 °C(Predicted) |
| Dichte | 1.27±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | almost transparency in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.70±0.10(Predicted) |
| Farbe | White to Light yellow |
| BRN | 2045072 |
| Kosmetik-Inhaltsstoffe Funktionen | ANTIOXIDANT |
| InChI | InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) |
| InChIKey | MOTOSAGBNXXRRE-UHFFFAOYSA-N |
| SMILES | C(O)(=O)CSC1=CC=CC=C1 |
| CAS Datenbank | 103-04-8(CAS DataBase Reference) |
| EPA chemische Informationen | (Phenylthio)acetic acid (103-04-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | A skin and strong eye irritant[Sigma-Aldrich MSDS] See Thioglycolic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3335 |
| Zollcode | 29309090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 9Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
(Phenylthio)acetic acid is a reactant in the preparation of benzoxazoles, benzimidazoles, and benzothiazoles, which exhibit antimicrobial activity.
Herstellung & Synthese
synthetische
(Phenylthio)acetic acid is prepared by the substitution reaction of sodium chloroacetate with sodium benzenethiolate, or by the treatment of bromoacetic acid with thallium(I) benzenethiolate.[1]