3,5-Dichlorophenyl isothiocyanate

Base Information

• Chemical Name: 3,5-Dichlorophenyl isothiocyanate
• CAS No.: 6590-93-8
• Molecular Formula: C7H3Cl2NS
• Molecular Weight: 204.08
• Hs Code.: 2930909090
• European Community (EC) Number: 625-608-9
• DSSTox Substance ID: DTXSID50216114
• Mol file: 6590-93-8.mol

Synonyms:3,5-Dichlorophenyl isothiocyanate;6590-93-8;1,3-Dichloro-5-isothiocyanatobenzene;Benzene, 1,3-dichloro-5-isothiocyanato-;MFCD00041072;1,3-Dichloro-5-isothiocyanato-benzene;Benzene,1,3-dichloro-5-isothiocyanato-;SCHEMBL1457225;3,5-dichloroisothiocyanatobenzene;DTXSID50216114;AKOS005198762;FS-3905;1,3-Dichloro-5-isothiocyanatobenzene #;3,5-Dichlorophenyl isothiocyanate, 98%;1,3-bis(chloranyl)-5-isothiocyanato-benzene;FT-0614569;EN300-15213;A835273;J-802105

Chemical Property of 3,5-Dichlorophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000825mmHg at 25°C
• Melting Point: 47-50 °C(lit.)
• Refractive Index: 1.614
• Boiling Point: 315.1 °C at 760 mmHg
• Flash Point: 144.4 °C
• PSA: 44.45000
• Density: 1.37 g/cm³
• LogP: 3.72770
• Sensitive.: Moisture Sensitive
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 202.9363257
• Heavy Atom Count: 11
• Complexity: 169

Purity/Quality:

99% ^*data from raw suppliers

3,5-DichlorophenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 22-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C=C1Cl)Cl)N=C=S

Technology Process of 3,5-Dichlorophenyl isothiocyanate

There total 6 articles about 3,5-Dichlorophenyl 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: 72.1%

thiophosgene (463-71-8) + 3,5-Dichloroaniline (626-43-7) → 3,5-dichlorophenylisothiocyanate (6590-93-8)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 0 - 20 ℃; for 2h;

Reference yield:

C7H5Cl2NS2*C6H12N2 → 3,5-dichlorophenylisothiocyanate (6590-93-8)

Guidance literature:

With bis(trichloromethyl) carbonate; In chloroform; at 20 ℃; for 10h;

DOI:10.1021/jm400938g

Reference yield:

3,5-Dichloroaniline (626-43-7) → 3,5-dichlorophenylisothiocyanate (6590-93-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: acetone / 0.17 h / 20 °C

1.2: 20 °C

2.1: bis(trichloromethyl) carbonate / chloroform / 1 h

With bis(trichloromethyl) carbonate; In chloroform; acetone;

DOI:10.1021/jm501127s

upstream raw materials:

thiophosgene

3,5-Dichloroaniline

3-nitro-5-chloroaniline

3,5-dichloro-1-nitrobenzene

Downstream raw materials:

1-Butyl-3-(3,5-dichloro-phenyl)-thiourea

1-(3,5-Dichloro-phenyl)-3-methyl-thiourea

1-(3,5-Dichloro-phenyl)-3-(3-hydroxy-propyl)-thiourea

1,2-dimethyl-1H-indazolium-3-(N-3,5-dichlorophenyl)thioamidate

Refernces

• 1、 Zhu, Junsheng,Han, Le,Diao, Yanyan,Ren, Xiaoli,Xu, Minghao,Xu, Liuxin,Li, Shiliang,Li, Qiang,Dong, Dong,Huang, Jin,Liu, Xiaofeng,Zhao, Zhenjiang,Wang, Rui,Zhu, Lili,Xu, Yufang,Qian, Xuhong,Li, Honglin. "Design, synthesis, X-ray crystallographic analysis, and biological evaluation of thiazole derivatives as potent and selective inhibitors of human dihydroorotate dehydrogenase". . p. 1123 - 1139. Retrieved 2015/03/04.
• 2、 Yan, Shunqi,Appleby, Todd,Gunic, Esmir,Shim, Jae Hoon,Tasu, Tania,Kim, Hongwoo,Rong, Frank,Chen, Huaming,Hamatake, Robert,Wu, Jim Z.,Hong, Zhi,Yao, Nanhua. "Isothiazoles as active-site inhibitors of HCV NS5B polymerase". . p. 28 - 33. Retrieved 2007/10/03.