2,4-Dibromophenyl isothiocyanate

Base Information

• Chemical Name: 2,4-Dibromophenyl isothiocyanate
• CAS No.: 13037-63-3
• Molecular Formula: C7H3Br2NS
• Molecular Weight: 292.982
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID10374143
• Nikkaji Number: J2.778.092J
• Mol file: 13037-63-3.mol

Synonyms:2,4-Dibromophenyl isothiocyanate;13037-63-3;2,4-dibromo-1-isothiocyanatobenzene;SCHEMBL188261;2,4-Dibromophenylisothiocyanate;DTXSID10374143;DWFDCXAPHKAJHH-UHFFFAOYSA-N;AKOS012837357;FS-4999

Chemical Property of 2,4-Dibromophenyl isothiocyanate

Chemical Property:

• Melting Point: 60-62°C
• PSA: 44.45000
• LogP: 3.94590
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 292.83325
• Heavy Atom Count: 11
• Complexity: 179

Purity/Quality:

2,4-DIBROMOPHENYL ISOTHIOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)Br)N=C=S

Technology Process of 2,4-Dibromophenyl isothiocyanate

There total 8 articles about 2,4-Dibromophenyl 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: 72.0%

4-Bromophenyl isothiocyanate (1985-12-2) → 2,4-dibromo-phenyl isothiocyanate (13037-63-3)

Guidance literature:

With 2,6-di-tert-butyl-4-methyl-phenol; copper(ll) bromide; In tetrahydrofuran; at 20 ℃; for 6h;

DOI:10.1007/s10562-017-2234-y

Reference yield:

N-(2,4-dibromo-phenyl)-N'-phenyl-thiourea (454426-44-9) → 2,4-dibromo-phenyl isothiocyanate (13037-63-3) + phenyl isothiocyanate (103-72-0)

Guidance literature:

With sulfuric acid;

Reference yield:

thiophosgene (463-71-8) + 2,4-dibromo-aniline (615-57-6) → 2,4-dibromo-phenyl isothiocyanate (13037-63-3)

Guidance literature:

With chloroform; water;

upstream raw materials:

thiophosgene

2,4-dibromo-aniline

N-(2,4-dibromo-phenyl)-N'-phenyl-thiourea

chlorothio-trichloro-methane

Downstream raw materials:

(2,4-dibromo-phenyl)-thiourea

6-bromo-2-(phenylthio)-1,3-benzothiazole

6-bromo-2-phenoxy-1,3-benzothiazole

4-(6-bromobenzo[d]thiazol-2-yl)morpholine

Refernces

• 1、 Huang, Ri-Zhen,Zhang, Bin,Huang, Xiao-Chao,Liang, Gui-Bin,Qin, Jian-Mei,Pan, Ying-Ming,Liao, Zhi-Xin,Wang, Heng-Shan. "Synthesis and biological evaluation of terminal functionalized thiourea-containing dipeptides as antitumor agents". . p. 8866 - 8878. Retrieved 2017/02/10.
• 2、 Hua, Shi-Xian,Huang, Ri-Zhen,Ye, Man-Yi,Pan, Ying-Ming,Yao, Gui-Yang,Zhang, Ye,Wang, Heng-Shan. "Design, synthesis and in vitro evaluation of novel ursolic acid derivatives as potential anticancer agents". . p. 435 - 452. Retrieved 2015/04/14.