4-Bromo-3-chlorophenyl isothiocyanate

Base Information

• Chemical Name: 4-Bromo-3-chlorophenyl isothiocyanate
• CAS No.: 32118-33-5
• Molecular Formula: C₇H₃BrClNS
• Molecular Weight: 248.531
• Hs Code.: 2930909090
• European Community (EC) Number: 671-016-9
• DSSTox Substance ID: DTXSID50865621
• Mol file: 32118-33-5.mol

Synonyms:4-Bromo-3-chlorophenyl isothiocyanate;32118-33-5;1-Bromo-2-chloro-4-isothiocyanatobenzene;4-Bromo-3-chlorophenylisothiocyanate;ISOTHIOCYANIC ACID, 4-BROMO-3-CHLOROPHENYL ESTER;SCHEMBL1588268;DTXSID50865621;MFCD00041071;3-chloro-4-bromophenyl isothiocyanate;AKOS003211290;FS-4366;LS-86389;1-Bromo-2-chloro-4-isothiocyanatobenzene #;FT-0639006;J-802130

Chemical Property of 4-Bromo-3-chlorophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000256mmHg at 25°C
• Refractive Index: 1.678
• Boiling Point: 330.1 °C at 760 mmHg
• Flash Point: 153.4 °C
• PSA: 44.45000
• Density: 1.636 g/cm³
• LogP: 3.83680
• Storage Temp.: Keep Cold
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 246.88581
• Heavy Atom Count: 11
• Complexity: 181

Purity/Quality:

98%min ^*data from raw suppliers

4-Bromo-3-chlorophenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N=C=S)Cl)Br

Technology Process of 4-Bromo-3-chlorophenyl isothiocyanate

There total 2 articles about 4-Bromo-3-chlorophenyl 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%

4-bromo-3-chloroaniline (21402-26-6) + thiophosgene (463-71-8) → 1-bromo-2-chloro-4-isothiocyanatobenzene (32118-33-5)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 23 ℃; for 1h;

DOI:10.1002/anie.202004321

Reference yield: 91.0%

4-bromo-3-chloroaniline (21402-26-6) + 1,1'-Thiocarbonyldiimidazole (6160-65-2) → 1-bromo-2-chloro-4-isothiocyanatobenzene (32118-33-5)

Guidance literature:

In dichloromethane; at 20 ℃; for 1.5h; under 760.051 Torr; Inert atmosphere;

Reference yield: 75.0%

CYANAMID (420-04-2) + 1-bromo-2-chloro-4-isothiocyanatobenzene (32118-33-5) + methyl iodide (74-88-4) → (Z)-methyl N-(4-bromo-3-chlorophenyl)-N'-cyanocarbamimidothioate (1533434-95-5)

Guidance literature:

CYANAMID; With sodium methylate; In methanol; at 20 ℃; for 0.25h; under 760.051 Torr; Inert atmosphere;

1-bromo-2-chloro-4-isothiocyanatobenzene; In methanol; at 20 ℃; for 1h; under 760.051 Torr; Inert atmosphere;

methyl iodide; In methanol; at 20 ℃; under 760.051 Torr; Inert atmosphere;

upstream raw materials:

4-bromo-3-chloroaniline

1,1'-Thiocarbonyldiimidazole

thiophosgene

Downstream raw materials:

N³-(4-bromo-3-chlorophenyl)-1H-[1,2,4]triazole-3,5-diamine

(Z)-methyl N-(4-bromo-3-chlorophenyl)-N'-cyanocarbamimidothioate

Refernces

• 1、 -. "TRIAZOLE COMPOUNDS AS ANTIVIRALS". Paragraph 0265. . Retrieved 2014/01/18.