p-Nitrobenzylisothiourea hydrobromide

Base Information

• Chemical Name: p-Nitrobenzylisothiourea hydrobromide
• CAS No.: 64039-36-7
• Molecular Formula: C8H9N3O2S·BrH
• Molecular Weight: 292.156
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID80214082
• Mol file: 64039-36-7.mol

Synonyms:64039-36-7;p-Nitrobenzylisothiourea hydrobromide;4-nitrobenzyl imidothiocarbamate hydrobromide;2-(4-nitrobenzyl)isothiourea hydrobromide;Pseudourea, 2-(p-nitrobenzyl)-2-thio-, monohydrobromide;(4-nitrophenyl)methyl carbamimidothioate;hydrobromide;{[(4-nitrophenyl)methyl]sulfanyl}methanimidamide hydrobromide;4-Nitrobenzyl carbamimidothioate hydrobromide;Carbamimidothioic acid, (4-nitrophenyl)methyl ester, monohydrobromide;(4-nitrophenyl)methyl carbamimidothioate hydrobromide;SCHEMBL1282910;DTXSID80214082;LKCKOVQQQIRZIC-UHFFFAOYSA-N;MFCD00035412;AKOS015917329;A834620;carbamimidothioic acid (4-nitrophenyl)methyl ester hydrobromide

Chemical Property of p-Nitrobenzylisothiourea hydrobromide

Chemical Property:

• Vapor Pressure: 3.24E-06mmHg at 25°C
• Melting Point: 202-203 °C
• Boiling Point: 387.7 °C at 760 mmHg
• Flash Point: 188.3 °C
• PSA: 120.99000
• LogP: 4.00280
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 290.96771
• Heavy Atom Count: 15
• Complexity: 221

Purity/Quality:

99% ^*data from raw suppliers

4-Nitrobenzyl imidothiocarbamate hydrobromide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CSC(=N)N)[N+](=O)[O-].Br

Technology Process of p-Nitrobenzylisothiourea hydrobromide

There total 1 articles about p-Nitrobenzylisothiourea hydrobromide 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: 93.0%

thiourea (17356-08-0) + 1-bromomethyl-4-nitro-benzene (100-11-8) → S-(4-nitrobenzyl)isothiourea hydrobromide (64039-36-7)

Guidance literature:

In acetone; at 40 ℃; for 2.5h;

Reference yield: 88.0%

S-(4-nitrobenzyl)isothiourea hydrobromide (64039-36-7) → (4-nitrophenyl)methanesulfonyl chloride (4025-75-6)

Guidance literature:

With tert-butylhypochlorite; In water; acetonitrile; at 0 - 20 ℃;

DOI:10.1055/s-0034-1381024

Reference yield: 76.0%

S-(4-nitrobenzyl)isothiourea hydrobromide (64039-36-7) + acetic anhydride (108-24-7) → N-[5-4-methyl-(4-nitro-phenyl)-thiazol-2-yl]-acetamide (99941-65-8)

Guidance literature:

With pyridine; for 0.25h; Heating;

DOI:10.1055/s-1985-31224

upstream raw materials:

thiourea

1-bromomethyl-4-nitro-benzene

Downstream raw materials:

5-(4-Nitro-phenyl)-4-{3-[pyrrolidin-(2E)-ylideneamino]-propyl}-thiazol-2-ylamine; hydrobromide

4-(3-Methylamino-propyl)-5-(4-nitro-phenyl)-thiazol-2-ylamine; hydrobromide

N,N-Dimethyl-N'-[5-(4-nitro-phenyl)-thiazol-2-yl]-formamidine

[3-[1-Dimethylamino-meth-(E)-ylidene]-2-(4-nitro-benzyl)-isothioureidomethylene]-dimethyl-ammonium; chloride

Refernces

• 1、 Yang, Zhanhui,Zhou, Bingnan,Xu, Jiaxi. "Clean and economic synthesis of alkanesulfonyl chlorides from S-alkyl isothiourea salts via bleach oxidative chlorosulfonation". . p. 225 - 229. Retrieved 2014/03/21.
• 2、 -. "PROCESSES AND INTERMEDIATES FOR PRODUCING AMINOBENZIMIDAZOLE UREAS". Page/Page column 35. . Retrieved 2009/06/27.