1-Bromo-4-(1-isocyanatoethyl)benzene

Base Information

• Chemical Name: 1-Bromo-4-(1-isocyanatoethyl)benzene
• CAS No.: 207974-15-0
• Molecular Formula: C9H8 Br N O
• Molecular Weight: 226.073
• Hs Code.: 2929109000
• European Community (EC) Number: 679-232-5
• DSSTox Substance ID: DTXSID001289031
• Mol file: 207974-15-0.mol

Synonyms:207974-15-0;1-Bromo-4-(1-isocyanatoethyl)benzene;(+/-)-1-(4-BROMOPHENYL)ETHYL ISOCYANATE;Benzene, 1-bromo-4-(1-isocyanatoethyl)-;1-(4-Bromophenyl)ethyl isocyanate;(+/-)-1-(4-BROMOPHENYL)ETHYLISOCYANATE;Benzidinehydrochloride;SCHEMBL116213;DTXSID001289031;MFCD00041411;AKOS009158365;1-bromo-4-(1-isocyanato-ethyl)-benzene;1-Bromo-4-(1-isocyanatoethyl)benzene #;AS-64324;CS-0237298;FT-0643443;FT-0644803;EN300-181805;A808917

Chemical Property of 1-Bromo-4-(1-isocyanatoethyl)benzene

Chemical Property:

• Vapor Pressure: 0.00483mmHg at 25°C
• Refractive Index: 1.5565
• Boiling Point: 145-147°C 7mm
• Flash Point: 145-147°C/7mm
• PSA: 29.43000
• Density: 1.39g/cm³
• LogP: 2.84590
• Sensitive.: Moisture Sensitive
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 224.97893
• Heavy Atom Count: 12
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

1-Bromo-4-(1-isocyanatoethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/22:Harmful by inhalation and if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; R42:Ma
• Hazard Codes: R20/22:Harmful by inhalation and if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; R42:Ma
• Statements: 20/22-36/37/38-42
• Safety Statements: 23-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Bromo-4-(1-isocyanatoethyl)benzene

There total 3 articles about 1-Bromo-4-(1-isocyanatoethyl)benzene 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: 41.0%

trimethylsilyl isocyanate (1118-02-1) + 1-bromo-4-ethylbenzene (1585-07-5) → 1-bromo-4-(1-isocyanatoethyl)benzene (207974-15-0,149552-52-3)

Guidance literature:

With iodosylbenzene; Mn(5,10,15,20-tetramesitylporphinato)F; silver fluoride; In ethyl acetate; at 20 ℃; Inert atmosphere; Schlenk technique;

DOI:10.1021/jacs.7b07658

Reference yield:

1-(4-bromophenyl)ethylamine (24358-62-1) → 1-bromo-4-(1-isocyanatoethyl)benzene (207974-15-0,149552-52-3)

Guidance literature:

Reference yield:

→ 1-bromo-4-(1-isocyanatoethyl)benzene (207974-15-0,149552-52-3)

Guidance literature:

upstream raw materials:

1-(4-bromophenyl)ethylamine

trimethylsilyl isocyanate

1-bromo-4-ethylbenzene

Downstream raw materials:

(+/-)-3-(1-(4-bromophenyl)ethyl)-8-carbamoylimidazo[5,1-d][1,2,3,5]tetrazin-4-one

1-(1-(4-bromophenyl)ethyl)-3-(4-(2-methylpyridin-4-yl)phenyl)urea

N-[1-(4-bromophenyl)ethyl]-N'-(1-methyl-1H-indazol-4-yl)urea

Refernces

• 1、 Huang, Xiongyi,Zhuang, Thompson,Kates, Patrick A.,Gao, Hongxin,Chen, Xinyi,Groves, John T.. "Alkyl Isocyanates via Manganese-Catalyzed C-H Activation for the Preparation of Substituted Ureas". supporting information. p. 15407 - 15413. Retrieved 2017/11/06.
• 2、 -. "Fused azabicyclic compounds that inhibit vanilloid receptor subtype 1 (VR1) receptor". . . Retrieved 2008/06/13.