Toluene-3,4-dithiol

Base Information

• Chemical Name: Toluene-3,4-dithiol
• CAS No.: 496-74-2
• Molecular Formula: C7H8 S2
• Molecular Weight: 156.273
• Hs Code.: 2930909090
• European Community (EC) Number: 207-828-3
• NSC Number: 5391
• UNII: U89B11P7SC
• DSSTox Substance ID: DTXSID7060093
• Nikkaji Number: J84.912J
• Wikidata: Q1111083
• Mol file: 496-74-2.mol

Synonyms:dithiol;toluene-3,4-dithiol

Chemical Property of Toluene-3,4-dithiol

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 0.015mmHg at 25°C
• Melting Point: 30-33oC
• Refractive Index: 1.6180 (estimate)
• Boiling Point: 135-137 °C17 mm Hg(lit.)
• PKA: 6.29±0.48(Predicted)
• Flash Point: 113 ºC
• PSA: 77.60000
• Density: 1.179
• LogP: 2.57240
• Storage Temp.: −20°C
• Sensitive.: Air Sensitive
• Solubility.: Soluble in benzene and aqueous alkali hydroxide solutions
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 156.00674260
• Heavy Atom Count: 9
• Complexity: 92.9

Purity/Quality:

98% ^*data from raw suppliers

Toluene-3,4-dithiol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-37/38-41
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Thiols
• Canonical SMILES: CC1=CC(=C(C=C1)S)S
• Recent ClinicalTrials: A Phase 1, Drug-Drug Interaction Study of TBAJ-876 in Healthy Adults
• Uses: For the detection of bismuth, molybdenum, rhenium, tin, tungsten, see Bickford et al., J. Am. Pharm. Assoc. Sci. Ed. 37, 255 (1948). Used to generate the corresponding dithiolate ligand in a study of dinuclear gold(I) dithiolate complexes. Toluene-3,4-dithiol may be suitable as colorimetric reagent for the determination of technetium using spectrophotometry.

Technology Process of Toluene-3,4-dithiol

There total 9 articles about Toluene-3,4-dithiol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

5-methyl-2-mercaptobenzenesulfonyl chloride → 3,4-dimercaptotoluene (496-74-2)

Guidance literature:

5-methyl-2-mercaptobenzenesulfonyl chloride; With iron; In water; at 0 ℃; for 0.5h;

With hydrogenchloride; In water; for 2.5h; Reagent/catalyst; Reflux;

Reference yield:

2,5-Dimethyl-4-nitrobenzonitrile (73713-69-6) → 2,5-dimethyl-4-nitro-benzoic acid (6954-70-7)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ja01312a062

Reference yield:

4-nitro-2,5-xylidine (3460-29-5) → 2,5-dimethyl-4-nitro-benzoic acid (6954-70-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous potassium tetracyanocuprate (I)-solution / Erwaermen des Reaktionsgemisches

2: aqueous sulfuric acid

With sulfuric acid; potassium tetracyanocuprate (I);

DOI:10.1021/ja01312a062

upstream raw materials:

Methoxy-2-benzo-4,5-methyl-7-dithiaphospholan-1,3,2

2,8-dimethyldibenzotetrathiocin

7-methyl-1,2,3,4,5-benzopentathiepin

dimethyl-(5-methyl-benzo[1,3,2]dithiaphosphol-2-yl)-amine

Downstream raw materials:

levorotatory enantiomer(ic) of 4-(5-methyl-benzo[1,3,2]dithiarsol-2-yl)-benzoate

5-Methyl-2-phenyl-benzo[1,3,2]dithiarsol

3,4-bis-acetylsulfanyl-toluene

3,4-bis-benzoylmercapto-toluene