3-Bromophenyl isocyanate

Base Information

• Chemical Name: 3-Bromophenyl isocyanate
• CAS No.: 23138-55-8
• Molecular Formula: C7H4BrNO
• Molecular Weight: 198.019
• Hs Code.: 29291000
• European Community (EC) Number: 626-570-6
• DSSTox Substance ID: DTXSID20177703
• Nikkaji Number: J1.390.468E
• Mol file: 23138-55-8.mol

Synonyms:3-Bromophenyl isocyanate;23138-55-8;1-Bromo-3-isocyanatobenzene;Benzene, 1-bromo-3-isocyanato-;3-Bromophenylisocyanate;Isocyanic Acid 3-Bromophenyl Ester;MFCD00002014;3-bromo-phenyl isocyanate;m-bromophenylisocyanate;3-bromophenyliso-cyanate;3-bromo phenyl isocyanate;SCHEMBL59005;1-bromo-3-isocyanato-benzene;1-Bromo-3-isocyanatobenzene #;1-bromanyl-3-isocyanato-benzene;3-Bromophenyl isocyanate, 97%;AMY7309;DTXSID20177703;BBL037667;GEO-00554;STK502569;AKOS000192103;FS-4399;FT-0615227;I0553;EN300-83367;D91180;A816584;W-200241

Chemical Property of 3-Bromophenyl isocyanate

Chemical Property:

• Appearance/Colour: clear colorless to slightly yellow liquid
• Vapor Pressure: 0.116mmHg at 25°C
• Refractive Index: 1.5835-1.5865
• Boiling Point: 220 °C at 760 mmHg
• Flash Point: 95.1 °C
• PSA: 29.43000
• Density: 1.51 g/cm³
• LogP: 2.41640
• Storage Temp.: 0-6°C
• Sensitive.: Moisture Sensitive
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 196.94763
• Heavy Atom Count: 10
• Complexity: 154

Purity/Quality:

97% ^*data from raw suppliers

3-Bromophenyl Isocyanate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): XnXi
• Hazard Codes: Xn,Xi
• Statements: 42-36/37/38-20/21/22-36/37
• Safety Statements: 36/37/39-26-23-28-27

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 3-Bromophenyl isocyanate

There total 5 articles about 3-Bromophenyl isocyanate 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: 100.0%

bis(trichloromethyl) carbonate (32315-10-9) + m-Bromoaniline (591-19-5) → 3-Bromophenyl isocyanate (23138-55-8)

Guidance literature:

With triethylamine; In dichloromethane;

DOI:10.1016/j.bmc.2013.03.075

Reference yield: 12.0%

di-tert-butyl dicarbonate (24424-99-5) + m-Bromoaniline (591-19-5) → 3-Bromophenyl isocyanate (23138-55-8) + tert-butyl (3-bromophenyl)carbamate (25216-74-4)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; In dichloromethane; at -30 ℃; for 0.5h; Reagent/catalyst;

DOI:10.1016/j.tetlet.2017.11.030

Reference yield:

3-bromobenzoyl azide (72755-05-6) → 3-Bromophenyl isocyanate (23138-55-8)

Guidance literature:

In acetonitrile; at 120 ℃; under 5171.62 Torr;

DOI:10.1039/b801634h

upstream raw materials:

phosgene

m-Bromoaniline

bis(trichloromethyl) carbonate

3-bromobenzoyl azide

Downstream raw materials:

N-(3-bromo-phenyl)-N'-(3,4-dichloro-phenyl)-urea

N-(3-bromo-phenyl)-N'-(3-nitro-phenyl)-urea

(3-Bromo-phenyl)-carbamic acid 5-chloro-2-(2,4-dichloro-phenoxy)-phenyl ester

N,N'-bis(3-bromophenyl)urea