HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 70336Erstellt: 27. Oktober 2026
[(Phenylthioxomethyl)thio]essigsure
2-(Benzothioylthio)a · Thiobenzoyl thioglycolate. · S-THIOGLYCOLIC ACID(TBTGA) · (THIOBENZOYLTHIO)ACETIC ACID · THIOBENZOYLTHIOGLYCOLIC ACID · Carboxymethyl dithiobenzoate · 2-(benzodithioyl)acetic acid · 2-(Benzothioylthio)acetic acid
https://huagongshe.com/de/chemical/70336
Identifikatoren & physikalische Daten
| CAS No. | 942-91-6 |
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| Summenformel | C9H8O2S2 |
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| Durchschnittliche Molmasse | 212,3 g/mol |
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| Monoisotopische Masse | 211,9965715 g/mol |
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| SMILES | O=C(O)CSC(=S)c1ccccc1 |
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| InChIKey | XBEIANFIOZTEDE-UHFFFAOYSA-N |
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| PubChem CID | 70336 |
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| ChEMBL | CHEMBL457019 |
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| EC No. | 213-393-0 |
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| DTXSID | DTXSID30240972 |
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| Lokaler Name | [(Phenylthioxomethyl)thio]essigsure |
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Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
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| Polarare Oberfläche (TPSA) | 94,7 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 13 |
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| Formalladung | 0 |
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| Komplexität | 198 |
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| Schmelzpunkt | 125-127 °C(lit.) |
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| Siedepunkt | 375.5±44.0 °C(Predicted) |
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| Dichte | 1.379±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | Store below +30°C. |
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| Löslichkeit | acetone: soluble25mg/mL, clear |
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| pKa (Säurekonstante) | 2.91±0.10(Predicted) |
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| Aggregatzustand | powder to crystal |
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| Farbe | Orange to Brown to Dark red |
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| InChI | 1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11) |
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| InChIKey | XBEIANFIOZTEDE-UHFFFAOYSA-N |
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| SMILES | OC(=O)CSC(=S)c1ccccc1 |
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| CAS Datenbank | 942-91-6(CAS DataBase Reference) |
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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 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | Thiobenzoylmercaptoacetic acid: Does not have an individual approval but may be used under an appropriate group standard |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| UN-Transportnummer | UN 3335 |
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| Zollcode | 29309070 |
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| R-Sätze (R) | 36/37/38 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36 |
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| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2 |
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| Lagerklasse | 11 - Combustible Solids |
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Anwendungen & Verwendung
Verwenden
S-(Thiobenzoyl)thioglycolic acid ((thiobenzoylthio)acetic acid) was employed as reversible addition-fragmentation chain transfer (RAFT) agent during the copolymerization of styrene and divinylbenzene. It was also employed as chain-transfer agent for the RAFT polymerizations of styrene, methyl methacrylate and butyl acrylate.It may be used to synthesize the following:N-Thiobenzoyl-DL-threonine ethyl ester by reacting with DL-threonine.Thiobenzoic acid O-esters by reacting with alkoxides.N-Thiobenzoylamino acids by reacting with amino acids.
![Molekülstruktur von [(Phenylthioxomethyl)thio]essigsure](/img/chemical/70336.png)