[(Phenylthioxomethyl)thio]essigsure

((Phenylthioxomethyl)thio)acetic acid

HCID 70336CAS 942-91-6

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)CSC(=S)c1ccccc1
InChIKey: XBEIANFIOZTEDE-UHFFFAOYSA-N
Summenformel: C9H8O2S2
Durchschnittliche Molmasse: 212,3 g/mol
Monoisotopische Masse: 211,9965715

Namen und Bezeichner

Bevorzugter Name: ((Phenylthioxomethyl)thio)acetic acid
IUPAC: 2-(benzenecarbonothioylsulfanyl)acetic acid
Lokaler Name: [(Phenylthioxomethyl)thio]essigsure
Englischer Name: 2-(Benzothioylthio)acetic acid
Summenformel: C9H8O2S2
Molmasse: 212.29

Namen und Synonyme

Acetic acid, [(phenylthioxomethyl)thio]-EINECS 213-393-0((Phenylthioxomethyl)thio)acetic acidDTXSID30240972[(phenylthioxomethyl)thio]acetic acidNSC 42331NSC 68200Acetic acid, ((phenylthioxomethyl)thio)-RefChem:390447Thiobenzoylmercaptoacetic acidDTXCID60163463213-393-0

Weitere Namen anzeigen

2-(Benzothioylthio)aThiobenzoyl thioglycolate.S-THIOGLYCOLIC ACID(TBTGA)(THIOBENZOYLTHIO)ACETIC ACIDTHIOBENZOYLTHIOGLYCOLIC ACID2-(benzodithioyl)acetic acid2-(Benzothioylthio)acetic acidTHIOBENZOYL-MERCAPTOACETIC ACIDTHIOBENZOYLSULFANYL ACETIC ACID

942-91-6S-(Thiobenzoyl)thioglycolic acid2-((Phenylcarbonothioyl)thio)acetic acid2-(benzenecarbonothioylsulfanyl)acetic acid[(phenylcarbonothioyl)thio]acetic acidMFCD00004927C9H8O2S2Carboxymethyl dithiobenzoate

Datenbank-Bezeichner

CAS: 942-91-6
PubChem CID: 70336
DTXSID: DTXSID30240972
ChEMBL: CHEMBL457019
EC Number: 213-393-0
Nikkaji: J114G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 94,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 198

Physikochemische Eigenschaften

Schmelzpunkt: 125 · 125-127 °C(lit.)
Siedepunkt: 375.5 · 375.5±44.0 °C(Predicted)
Dichte: 1.379 · 1.379±0.06 g/cm3(Predicted)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 25 mg/mL, · acetone: soluble25mg/mL, clear
pka: 2.91 · 2.91±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: Orange to Brown to Dark red
InChI: 1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey: XBEIANFIOZTEDE-UHFFFAOYSA-N
SMILES: OC(=O)CSC(=S)c1ccccc1
CAS Datenbank: 942 · 942-91-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (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.

Gefahrenhinweise

Regulatory InformationThiobenzoylmercaptoacetic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3335
hs_code: 29309070
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenS-(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.