p-Xylylene Dithiocyanate

Base Information

• Chemical Name: p-Xylylene Dithiocyanate
• CAS No.: 1014-99-9
• Molecular Formula: C10H8 N2 S2
• Molecular Weight: 220.31
• Hs Code.: 2930909090
• European Community (EC) Number: 654-827-2,678-344-1
• DSSTox Substance ID: DTXSID40403516
• Nikkaji Number: J1.084.396K
• Wikidata: Q82207198
• Mol file: 1014-99-9.mol

Synonyms:p-Xylylene Dithiocyanate;[4-(thiocyanatomethyl)phenyl]methyl thiocyanate;62855-80-5;ALPHA,ALPHA/'-DITHIOCYANATO-P-XYLENE;1,4-bis(thiocyanatomethyl)benzene;SCHEMBL4941438;DTXSID40403516;alpha,alpha'-Dithiocyanato-p-xylene;BAA01499;MFCD00019768;1,4-phenylenebis(methylene)thiocyanate;AKOS024332888;FT-0633249;X0060;D92797;[({4-[(cyanosulfanyl)methyl]phenyl}methyl)sulfanyl]carbonitrile

Chemical Property of p-Xylylene Dithiocyanate

Chemical Property:

• Vapor Pressure: 1.65E-06mmHg at 25°C
• Melting Point: 137 °C
• Refractive Index: 1.64
• Boiling Point: 396.9°C at 760 mmHg
• Flash Point: 193.8°C
• PSA: 98.18000
• Density: 1.297g/cm³
• LogP: 3.11516
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 220.01289061
• Heavy Atom Count: 14
• Complexity: 224

Purity/Quality:

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

p-Xylylene Dithiocyanate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CSC#N)CSC#N

Technology Process of p-Xylylene Dithiocyanate

There total 4 articles about p-Xylylene Dithiocyanate 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:

C10H12N2S4 → 1,4-bis(isothiocyanatomethyl)benzene (1014-99-9)

Guidance literature:

With dmap; di-tert-butyl dicarbonate; at 20 ℃; Cooling with ice;

DOI:10.2174/1570178615666181011145219

Reference yield:

(4-Dithiocarboxyaminomethyl-benzyl)-dithiocarbamic acid; compound with triethyl-amine → 1,4-bis(isothiocyanatomethyl)benzene (1014-99-9)

Guidance literature:

With 2-chloro-1-methyl-pyridinium iodide; triethylamine; In dichloromethane;

DOI:10.1246/cl.1977.573

Reference yield:

thiophosgene (463-71-8) + 1,4-bis(aminomethyl)benzene dihydrochloride (51964-30-8,3057-45-2,116599-23-6) → 1,4-bis(isothiocyanatomethyl)benzene (1014-99-9)

Guidance literature:

With sodium hydroxide;

upstream raw materials:

thiophosgene

1,4-bis(aminomethyl)benzene dihydrochloride

Downstream raw materials:

2-(4-isithiocyanatomethyl-benzyl)-3-methyl-6-octyl-5H,7H-2a-thia(2a-S^IV)-2,3,4a,7a-tetraazacyclopenta[cd]-indene-1,4(2H,3H)-dithione

2,3-bis(4-isithiocyanatomethyl-benzyl)-6-octyl-5H,7H-2a-thia(2a-S^IV)-2,3,4a,7a-tetraazacyclopenta[cd]-indene-1,4(2H,3H)-dithione

C₄₄H₆₀N₈S₆

1,4-bis[3-[3-(tert-butoxycarbonylaminomethyl)benzyl]thioureidomethyl]benzene

Refernces

• 1、 Chatwichien, Jaruwan,Prachavna, Buntarika,Suntivich, Rinrada,Kumphune, Sarawut. "NSCLC structure-activity relationship (sar) study of diisothiocyanates for antiproliferative activity on A549 Human non-small cell lung carcinoma (NSCLC)". . p. 569 - 574. Retrieved 2019/08/07.
• 2、 -. "ISOTHIOCYANATE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF". Page/Page column 67; 71-72. . Retrieved 2008/12/07.