1,2-Benzenedimethanethiol, 4,5-dimethyl-

Base Information

• Chemical Name: 1,2-Benzenedimethanethiol, 4,5-dimethyl-
• CAS No.: 10230-61-2
• Molecular Formula: C10H14 S2
• Molecular Weight: 198.353
• Hs Code.: 2930909090
• European Community (EC) Number: 233-551-2
• NSC Number: 169963
• UNII: KYL78P7L21
• DSSTox Substance ID: DTXSID1065009
• Nikkaji Number: J124.119B
• Wikidata: Q81991914
• Mol file: 10230-61-2.mol

Synonyms:10230-61-2;4,5-Bis(mercaptomethyl)-o-xylene;1,2-Benzenedimethanethiol, 4,5-dimethyl-;[4,5-dimethyl-2-(sulfanylmethyl)phenyl]methanethiol;KYL78P7L21;EINECS 233-551-2;o-Xylene-.alpha.,.alpha.'-dithiol, 4,5-dimethyl-;NSC 169963;NSC-169963;4,5-Dimethyl-1,2-benzenedimethanethiol;1,2,4,5-Tetramethylbenzene-alpha,alpha'-dithiol;NSC169963;(4,5-dimethyl-1,2-phenylene)dimethanethiol;UNII-KYL78P7L21;C(S)c1cc(C)c(C)cc1CS;Durene-alpha1,alpha2-dithiol;SCHEMBL985209;4,5-Dimethyl-o-xylylenedithiol;DTXSID1065009;C10H14S2;o-Xylene-.alpha., 4,5-dimethyl-;MFCD00004869;AKOS037645884;Durene-.alpha.-1,.alpha.-2-dithiol;4,5-Dimethyl-o-xylylenedithiol, 96%;5-ACETYL-2-INDOLECARBOXYLICACID;C10-H14-S2;AS-64496;1,2-dimethyl-4,5-di(mercaptomethyl)benzene;FT-0625630;1,2-Dimethyl-4,5-bis(mercaptomethyl)benzene;o-Xylene-alpha,alpha'-dithiol, 4,5-dimethyl-;T70021;4,5-Dimethyl-2-(sulfanylmethyl)benzyl hydrosulfide #;4,5-DIMETHYL-O-XYLENE-.ALPHA.,.ALPHA.'-DITHIOL;1,2,4,5-TETRAMETHYLBENZENE-.ALPHA.,.ALPHA.'-DITHIOL

Chemical Property of 1,2-Benzenedimethanethiol, 4,5-dimethyl-

Chemical Property:

• Vapor Pressure: 0.000672mmHg at 25°C
• Melting Point: 64-69 °C
• Refractive Index: 1.6210 (estimate)
• Boiling Point: 318.5°Cat760mmHg
• Flash Point: 131.1°C
• PSA: 77.60000
• Density: 1.085g/cm³
• LogP: 3.16300
• Solubility.: soluble in Chloroform
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 198.05369279
• Heavy Atom Count: 12
• Complexity: 120

Purity/Quality:

98%,99%, ^*data from raw suppliers

4,5-Bis(mercaptomethyl)-o-xylene ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1C)CS)CS

Technology Process of 1,2-Benzenedimethanethiol, 4,5-dimethyl-

There total 3 articles about 1,2-Benzenedimethanethiol, 4,5-dimethyl- 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:

6,7-dimethylbenz-2,3-dithiin (37735-72-1) → 1,2-dimethyl-4,5-di(mercaptomethyl)benzene (10230-61-2)

Guidance literature:

With DL-dithiothreitol; In d⁽⁴⁾-methanol; water-d2; at 25 ℃; Equilibrium constant; phosphate buffer(0.5 mM, pH 7.0);

DOI:10.1021/ja00256a040

Reference yield:

o-xylene (95-47-6) → 1,2-dimethyl-4,5-di(mercaptomethyl)benzene (10230-61-2)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. HCl

2: (i) iPrOH, H₂O, (ii) aq. NH₃

With hydrogenchloride;

DOI:10.1039/j39660001005

Reference yield:

1,2-bis(chloromethyl)-4,5-dimethylbenzene (2362-16-5) + thiourea (17356-08-0) → 1,2-dimethyl-4,5-di(mercaptomethyl)benzene (10230-61-2)

Guidance literature:

Multistep reaction; (i) iPrOH, H₂O, (ii) aq. NH₃;

DOI:10.1039/j39660001005

upstream raw materials:

1,2-bis(chloromethyl)-4,5-dimethylbenzene

thiourea

6,7-dimethylbenz-2,3-dithiin

o-xylene

Downstream raw materials:

1,2-bis(2-aminoethylthiomethyl)-4,5-dimethylbenzene

2-(7,8-Dimethyl-3-phenyl-1,5-dihydro-benzo[e][1,3]dithiepin-3-yl)-1-thiophen-2-yl-ethanone

(E)-3-[4,5-Dimethyl-2-((E)-3-oxo-1-phenyl-3-thiophen-2-yl-propenylsulfanylmethyl)-benzylsulfanyl]-3-phenyl-1-thiophen-2-yl-propenone

2-(7,8-Dimethyl-3-p-tolyl-1,5-dihydro-benzo[e][1,3]dithiepin-3-yl)-1-thiophen-2-yl-ethanone

Refernces

INVESTIGATIONS ON ORGANOTIN, ORGANOLEAD, LEAD(IV), AND LEAD(II) DITHIOLATES

10.1016/0022-328X(85)80147-9

The research aimed to investigate the synthesis and characterization of organotin and organolead derivatives of aromatic dithiols, focusing on compounds such as bis(triorganometal) 1,2-dithiolates and diorganometal 1,2-dithiolates with metals like tin (Sn) and lead (Pb). The study sought to expand the limited knowledge on these derivatives and provide a deeper understanding of their coordination chemistry. The researchers synthesized various organometal dithiolates using different aromatic dithiols, such as toluene-dithiol-3,4 (H2TDT), 1,2-dimercaptobenzene (H2DMB), and 1,2-dimethyl-4,5-bis(mercaptomethyl)benzene (H2DBB), among others. The conclusions drawn from the vibrational, 'H NMR, and M?ssbauer spectroscopic data indicated that tin in R2SnTDT exhibited pentacoordination, while tin in R2SnS2R' and (R2Sn)2S2R' showed tetracoordination in the solid state. The soluble compounds were found to be monomeric in solution, and the coupling constants for the methyltin compounds suggested tetracoordination in solution.

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