4-Bromophenyl isothiocyanate

Base Information

• Chemical Name: 4-Bromophenyl isothiocyanate
• CAS No.: 1985-12-2
• Molecular Formula: C7H4BrNS
• Molecular Weight: 214.085
• Hs Code.: 29309090
• European Community (EC) Number: 628-470-8
• NSC Number: 72012
• UNII: RIT5DF1B5G
• DSSTox Substance ID: DTXSID30173594
• Nikkaji Number: J41.140J
• Mol file: 1985-12-2.mol

Synonyms:4-bromophenyl-isothiocyanate;4-bromophenylisothiocyanate

Chemical Property of 4-Bromophenyl isothiocyanate

Chemical Property:

• Appearance/Colour: white to light yellow crystalline powder
• Vapor Pressure: 0.00656mmHg at 25°C
• Melting Point: 56-58 °C(lit.)
• Refractive Index: 1.622
• Boiling Point: 280.098 °C at 760 mmHg
• Flash Point: 123.199 °C
• PSA: 44.45000
• Density: 1.502 g/cm³
• LogP: 3.18340
• Storage Temp.: Refrigerator (+4°C)
• Sensitive.: Moisture Sensitive
• Water Solubility.: 11.56mg/L(25 oC)
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 212.92478
• Heavy Atom Count: 10
• Complexity: 146

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Bromophenyl Isothiocyanate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi,C
• Hazard Codes: Xn,Xi,C
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 22-26-36/37-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1N=C=S)Br
• Uses: 4-Bromophenyl isothiocyanate was used in the synthesis of 1-(4-bromophenyl)-3-ethyl-(1,2-dideoxy-D-glycero-α-D-galacto-heptofurano)[2,1-d]imidazolidine-2-thione.

Technology Process of 4-Bromophenyl isothiocyanate

There total 42 articles about 4-Bromophenyl 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: 98.0%

4-bromophenyl dithiocarbamic acid triethylammonium (53662-49-0) → 4-Bromophenyl isothiocyanate (1985-12-2)

Guidance literature:

With iodine; triethylamine; In acetonitrile; at 5 ℃; Cooling with ice;

DOI:10.1002/ejoc.200801270

Reference yield: 96.0%

carbon disulfide (75-15-0,12122-00-8) + N-(4-bromophenyl)triphenyliminophosphorane (14987-96-3) → 4-Bromophenyl isothiocyanate (1985-12-2)

Guidance literature:

In benzene; for 2h; Heating;

DOI:10.1055/s-1982-29877

Reference yield: 94.0%

carbon disulfide (75-15-0,12122-00-8) + 4-bromo-aniline (106-40-1) → 4-Bromophenyl isothiocyanate (1985-12-2)

Guidance literature:

carbon disulfide; 4-bromo-aniline; With tetra-(n-butyl)ammonium iodide; In dimethyl sulfoxide; for 0.166667h; Green chemistry;

With iodine; In dimethylsulfoxide-d6; at 20 ℃; for 0.333333h; Green chemistry;

DOI:10.1080/00304948.2021.1975487

upstream raw materials:

1-(4-bromophenyl)thiourea

N,N'-bis(p-bromophenyl)thiourea

thiophosgene

4-bromo-aniline

Downstream raw materials:

aziridine-1-carbothioic acid-(4-bromo-anilide)

N-(4-bromophenyl)-N'-(2-pyridyl) thiourea

N-(4-bromo-phenyl)-N'-(5-methyl-[2]pyridyl)-thiourea

N-(4-bromo-phenyl)-N'-(4-methyl-[2]pyridyl)-thiourea

Refernces

• 1、 Li, Zhonghua,Li, Zhongrui,Ma, Jinlian,Miao, Jinxin,Qin, Tingting,Yang, Nian,Zhang, Xinhui,Zhang, Zhenqiang,Zhao, Taoqian,Zhao, Xuan. "Discovery of quinazoline derivatives as a novel class of potent and in vivo efficacious LSD1 inhibitors by drug repurposing". . . Retrieved 2021/08/19.
• 2、 Belkhir-Talbi, Drifa,Ghemmit-Doulache, Naima,Terrachet-Bouaziz, Souhila,Makhloufi-Chebli, Malika,Rabahi, Amal,Ismaili, Lhassane,Silva, Artur M.S.. "Transition-metal complexes of N,N′-di(4-bromophenyl)-4-hydroxycoumarin-3-carboximidamide: synthesis, characterization, biological activities, ADMET and drug-likeness analysis". . . Retrieved 2021/03/16.