Description

((Phenylthioxomethyl)thio)acetic acid (CAS No. 942-91-6) is a high-purity organosulfur compound with the molecular formula C₉H₈O₂S₂, widely utilized in chemical synthesis and research applications. This compound features a unique thioester and carboxylic acid functional group, making it a versatile intermediate for organic transformations. It is supplied as a crystalline solid with ≥95% purity, rigorously tested via HPLC and NMR to ensure consistency. Ideal for use in peptide coupling, ligand synthesis, and as a building block for heterocyclic compounds. Store in a cool, dry place under inert conditions to maintain stability.

Properties

• CAS Number: 942-91-6
• Complexity: 198
• IUPAC Name: 2-(benzenecarbonothioylsulfanyl)acetic acid
• InChI: InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
• InChI Key: XBEIANFIOZTEDE-UHFFFAOYSA-N
• Exact Mass: 211.99657184
• Molecular Formula: C9H8O2S2
• Molecular Weight: 212.3
• SMILES: C1=CC=C(C=C1)C(=S)SCC(=O)O
• Topological: 94.7
• Monoisotopic Mass: 211.99657184
• Synonyms: Acetic acid, [(phenylthioxomethyl)thio]-, ((Phenylthioxomethyl)thio)acetic acid, EINECS 213-393-0, DTXSID30240972, [(phenylthioxomethyl)thio]acetic acid, NSC 42331, NSC 68200, Acetic acid, ((phenylthioxomethyl)thio)-, Thiobenzoylmercaptoacetic acid, DTXCID60163463, 213-393-0, 942-91-6, S-(Thiobenzoyl)thioglycolic acid, 2-((Phenylcarbonothioyl)thio)acetic acid, 2-(benzenecarbonothioylsulfanyl)acetic acid, [(phenylcarbonothioyl)thio]acetic acid, Carboxymethyl dithiobenzoate, (Thiobenzoylthio)acetic acid, Thiobenzoyl thioglycolate, MFCD00004927, 2-(benzenecarbothioylsulfanyl)acetic acid, Thiobenzoylthioacetic acid, 2-(Benzothioylthio)acetic acid, Benzoic acid, carboxymethyl ester, C9H8O2S2, Benzoic acid, ester with mercaptoacetic acid, Thiobenzoylsulfanylacetic acid, Benzoic acid, dithio-, ester with mercaptoacetic acid, Maybridge4_003837, S-Thiobenzoylthioglycolic acid, SCHEMBL162936, CHEMBL457019, XBEIANFIOZTEDE-UHFFFAOYSA-, (Benzothioylsulfanyl)acetic acid #, HMS1531O09, ALBB-004078, NSC42331, NSC68200, CCG-51440, NSC-42331, NSC-68200, STK331992, AKOS000321343, CS-W014999, 2-((Phenylcarbonothioyl)thio)aceticacid, S-(Thiobenzoyl)thioglycolic acid, 99%, [(phenylcarbonothioyl)sulfanyl]acetic acid, 2-(benzenecarbonothioylsulfanyl)aceticacid, 2-(Phenylcarbonothioylsulfanyl)acetic acid, AS-64489, BP-30120, SY053104, Benzoic acid, dithio-, carboxymethyl ester, DB-057483, NS00040371, T2401, D77774, SR-01000640736-1, S-(Thiobenzoyl)thioglycolic acid; Dithiobenzoic acid carboxymethyl ester, InChI=1/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

Application

((Phenylthioxomethyl)thio)acetic acid serves as a key intermediate in the synthesis of sulfur-containing heterocycles and peptidomimetics. It is employed in the preparation of thioester derivatives for biochemical studies and as a ligand precursor in coordination chemistry. Researchers also utilize it in the development of novel organocatalysts and functionalized polymers.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (95%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• 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

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (95%)

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