4-Bromo-1-isothiocyanato-2-methylbenzene

Base Information

• Chemical Name: 4-Bromo-1-isothiocyanato-2-methylbenzene
• CAS No.: 19241-38-4
• Molecular Formula: C8H6BrNS
• Molecular Weight: 228.112
• Hs Code.: 2930909090
• European Community (EC) Number: 242-907-6
• DSSTox Substance ID: DTXSID20172834
• Nikkaji Number: J242.748F
• Mol file: 19241-38-4.mol

Synonyms:19241-38-4;4-Bromo-2-methylphenyl isothiocyanate;4-Bromo-1-isothiocyanato-2-methylbenzene;4-Bromo-1-isothiocyanato-o-toluene;Benzene, 4-bromo-1-isothiocyanato-2-methyl-;EINECS 242-907-6;4-Bromo-2-methylphenylisothiocyanate;METHYLD-HOMOALANINATEHCL;SCHEMBL1457482;DTXSID20172834;MFCD00041087;AKOS000212091;4-Bromo-1-isothiocyanato-2-methylbenzene #;Benzene,4-bromo-1-isothiocyanato-2-methyl-;FT-0617793;J-802129

Chemical Property of 4-Bromo-1-isothiocyanato-2-methylbenzene

Chemical Property:

• Vapor Pressure: 0.00128mmHg at 25°C
• Melting Point: 45 °C
• Refractive Index: 1.608
• Boiling Point: 301.3 °C at 760 mmHg
• Flash Point: 136 °C
• PSA: 44.45000
• Density: 1.44 g/cm³
• LogP: 3.49180
• Sensitive.: Moisture Sensitive
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 226.94043
• Heavy Atom Count: 11
• Complexity: 177

Purity/Quality:

98%min ^*data from raw suppliers

4-Bromo-2-methylphenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)Br)N=C=S

Technology Process of 4-Bromo-1-isothiocyanato-2-methylbenzene

There total 4 articles about 4-Bromo-1-isothiocyanato-2-methylbenzene 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:

C8H8BrNS2*C6H12N2 → 4-bromo-2-methylphenyl isothiocyanate (19241-38-4)

Guidance literature:

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

DOI:10.1021/jm400938g

Reference yield:

4-Bromo-2-methylaniline (583-75-5) → 4-bromo-2-methylphenyl isothiocyanate (19241-38-4)

Guidance literature:

Multi-step reaction with 2 steps

1: acetone / 20 °C

2: bis(trichloromethyl) carbonate / chloroform / 10 h / 20 °C

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

DOI:10.1021/jm400938g

Reference yield:

thiophosgene (463-71-8) + 4-Bromo-2-methylaniline (583-75-5) → 4-bromo-2-methylphenyl isothiocyanate (19241-38-4)

Guidance literature:

With water;

upstream raw materials:

thiophosgene

4-Bromo-2-methylaniline

Downstream raw materials:

N,N'-bis-(4-bromo-2-methyl-phenyl)-thiourea

3-(4-Bromo-2-methyl-phenyl)-1-methyl-1-propyl-thiourea

C₁₄H₁₀BrClN₂O

O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] 4-bromo-2-methylphenylthiocarbamate

Refernces

• 1、 Xu, Minghao,Zhu, Junsheng,Diao, Yanyan,Zhou, Hongchang,Ren, Xiaoli,Sun, Deheng,Huang, Jin,Han, Dongmei,Zhao, Zhenjiang,Zhu, Lili,Xu, Yufang,Li, Honglin. "Novel selective and potent inhibitors of malaria parasite dihydroorotate dehydrogenase: Discovery and optimization of dihydrothiophenone derivatives". . p. 7911 - 7924. Retrieved 2013/11/06.