3,4-Dimethylphenyl isothiocyanate

Base Information

• Chemical Name: 3,4-Dimethylphenyl isothiocyanate
• CAS No.: 19241-17-9
• Molecular Formula: C9H9NS
• Molecular Weight: 163.243
• Hs Code.: 2930909090
• European Community (EC) Number: 670-476-8
• DSSTox Substance ID: DTXSID50172827
• Nikkaji Number: J2.849.465C
• Mol file: 19241-17-9.mol

Synonyms:3,4-Dimethylphenyl isothiocyanate;19241-17-9;4-Isothiocyanato-1,2-dimethylbenzene;3,4-Dimethylphenylisothiocyanate;3,4-Xylyl isothiocyanate;Benzene, 4-isothiocyanato-1,2-dimethyl-;Benzene,4-isothiocyanato-1,2-dimethyl-;SCHEMBL3036837;DTXSID50172827;MFCD00031536;STL358506;AKOS000115252;FS-4352;4-Isothiocyanato-1,2-dimethylbenzene #;3,4-DIMETHYL PHENYL ISOTHIOCYANATE;FT-0614383;EN300-01229;A813567;J-802103;Z56944511

Chemical Property of 3,4-Dimethylphenyl isothiocyanate

Chemical Property:

• Appearance/Colour: liquid
• Vapor Pressure: 0.00704mmHg at 25°C
• Refractive Index: 1.554
• Boiling Point: 278.9 °C at 760 mmHg
• Flash Point: 124.9 °C
• PSA: 44.45000
• Density: 1.01 g/cm³
• LogP: 3.03770
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 163.04557046
• Heavy Atom Count: 11
• Complexity: 172

Purity/Quality:

98%min ^*data from raw suppliers

3,4-dimethylphenylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,C
• Hazard Codes: Xi,C
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,4-Dimethylphenyl isothiocyanate

There total 7 articles about 3,4-Dimethylphenyl isothiocyanate 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: 92.0%

thiophosgene (463-71-8) + 4-amino-o-xylene (95-64-7) → 3,4-xylyl isothiocyanate (19241-17-9)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 0 - 20 ℃;

DOI:10.1002/jhet.369

Reference yield: 84.0%

C6H15N*C9H11NS2 (58655-30-4) → 3,4-xylyl isothiocyanate (19241-17-9)

Guidance literature:

With acrylic acid methyl ester; In water; at 20 ℃; for 1.5h;

DOI:10.1039/b923336a

Reference yield: 79.0%

carbon disulfide (75-15-0,12122-00-8) + 4-amino-o-xylene (95-64-7) → 3,4-xylyl isothiocyanate (19241-17-9)

Guidance literature:

carbon disulfide; 4-amino-o-xylene; In water; ethyl acetate; at 30 ℃; for 1h;

With copper(ll) sulfate pentahydrate; In water; ethyl acetate; at 30 ℃; for 1h;

DOI:10.1039/d1ob00938a

upstream raw materials:

thiophosgene

4-amino-o-xylene

C₆H₁₅N*C₉H₁₁NS₂

carbon disulfide

Downstream raw materials:

C₁₉H₁₉N₅O₂S

2-[3-(3,4-dimethyl-phenyl)-thioureido]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

5-methyl-3-(3,4-dimethylphenyl)-2-thiooxazolidin-4-one

Refernces

• 1、 Anuradha,Patel, Sagarkumar,Patle, Rajkumar,Parameswaran, Preethi,Jain, Alok,Shard, Amit. "Design, computational studies, synthesis and biological evaluation of thiazole-based molecules as anticancer agents". . p. 20 - 30. Retrieved 2019/04/25.
• 2、 Sun, Maolin,Xu, Qile,Xu, Jingwen,Wu, Yue,Wang, Yueting,Zuo, Daiying,Guan, Qi,Bao, Kai,Wang, Jian,Wu, Yingliang,Zhang, Weige. "Synthesis and bioevaluation of N,4-diaryl-1,3-thiazole-2-amines as tubulin inhibitors with potent antiproliferative activity". . . Retrieved 2017/04/01.