2,4-Tolylene diisothiocyanate

Base Information

• Chemical Name: 2,4-Tolylene diisothiocyanate
• CAS No.: 4891-66-1
• Molecular Formula: C9H6N2S2
• Molecular Weight: 206.292
• Hs Code.: 2930909090
• European Community (EC) Number: 624-736-2
• NSC Number: 511742
• UNII: PP687Z493E
• DSSTox Substance ID: DTXSID30197639
• Nikkaji Number: J41.502B
• Wikidata: Q27132900
• Metabolomics Workbench ID: 63037
• ChEMBL ID: CHEMBL3753220
• Mol file: 4891-66-1.mol

Synonyms:2,4-Tolylene diisothiocyanate;4891-66-1;2,4-diisothiocyanato-1-methylbenzene;toluene 2,4-diisothiocyanate;Tolylene-2,4-diisothiocyanate;2,4-Toluene diisothiocyanate;Toluene-2,4-dithioisocyanate;Isothiocyanic acid, 2,4-tolylene diester;ISOTHIOCYANIC ACID, 4-METHYL-m-PHENYLENE ESTER;NSC 511742;2,4-diisothiocyanatotoluene;BRN 2415812;Benzene, 2,4-diisothiocyanato-1-methyl-;2,4-TITC;toluene-2,4-diyl diisothiocyanate;PP687Z493E;1-methylbenzene-2,4-diisothiocyanate;4-methyl-m-phenylene diisothiocyanate;NSC-511742;4-Methyl-1,3-phenylene diisothiocyanate;toluene-2,4-diisothiocyanate;SCHEMBL484205;UNII-PP687Z493E;C9H6N2S2;CHEMBL3753220;CHEBI:63896;DTXSID30197639;C9-H6-N2-S2;NSC511742;Tolylene-2,4-diisothiocyanate, 97%;4-Methyl-1,3-phenylenediisothiocyanate;LS-86428;2 4-TOLYLENE DIISOTHIOCYANATE 97;Q27132900

Chemical Property of 2,4-Tolylene diisothiocyanate

Chemical Property:

• Vapor Pressure: 1.71E-05mmHg at 25°C
• Melting Point: 54-57oC(lit.)
• Boiling Point: 375.1°C at 760 mmHg
• Flash Point: 192.2°C
• PSA: 88.90000
• Density: 1.17g/cm³
• LogP: 3.46360
• Storage Temp.: 2-8°C
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 205.99724055
• Heavy Atom Count: 13
• Complexity: 265

Purity/Quality:

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

Tolylene-2,4-diisothiocyanate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)N=C=S)N=C=S

Technology Process of 2,4-Tolylene diisothiocyanate

There total 11 articles about 2,4-Tolylene diisothiocyanate 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: 78.5%

carbon disulfide (75-15-0,12122-00-8) + 4-methylbenzene-1,3-diamine (95-80-7,71111-07-4) → 1-methylbenzene-2,4-diisothiocyanate (4891-66-1)

Guidance literature:

carbon disulfide; 4-methylbenzene-1,3-diamine; With potassium carbonate; In dichloromethane; water; for 1h; Cooling with ice;

With 1,3,5-trichloro-2,4,6-triazine; In dichloromethane; water; at 20 ℃; for 3.5h; Cooling with ice;

With sodium hydroxide; In dichloromethane; water; at 0 - 10 ℃; pH=11;

Reference yield:

hydrogenchloride (7647-01-0,15364-23-5) + N',N'''-diphenyl-N,N''-(4-methyl-m-phenylene)-bis-thiourea (274932-44-4) → 4-methylbenzene-1,3-diamine (95-80-7,71111-07-4) + 1-methylbenzene-2,4-diisothiocyanate (4891-66-1) + phenyl isothiocyanate (103-72-0) + aniline (62-53-3)

Guidance literature:

DOI:10.2165/00019053-200119030-00004

Reference yield:

(2-ethylphenyl) 2,4-toluenedi(thiocarbamic acid) → 1-methylbenzene-2,4-diisothiocyanate (4891-66-1)

Guidance literature:

at 280 ℃;

upstream raw materials:

thiophosgene

chloroform

4-methylbenzene-1,3-diamine

N',N'''-diphenyl-N,N''-(4-methyl-m-phenylene)-bis-thiourea

Downstream raw materials:

2,4-toluenediureide

N',N'''-diphenyl-N,N''-(4-methyl-m-phenylene)-bis-thiourea

1-methylbenzene-2,4-dithiosemicarbazide

N,N'-2,4-Tolylen-bis-