1-(Bromomethyl)-4-isothiocyanatobenzene

Base Information

• Chemical Name: 1-(Bromomethyl)-4-isothiocyanatobenzene
• CAS No.: 155863-32-4
• Molecular Formula: C8H6BrNS
• Molecular Weight: 228.112
• Hs Code.: 2930909090
• European Community (EC) Number: 625-084-1
• DSSTox Substance ID: DTXSID601278359
• Mol file: 155863-32-4.mol

Synonyms:1-(bromomethyl)-4-isothiocyanatobenzene;155863-32-4;4-(Bromomethyl)phenyl isothiocyanate;4-Isothiocyanatobenzyl bromide;Benzene, 1-(bromomethyl)-4-isothiocyanato-;SCHEMBL349302;ethyl-3-isothiocyanato propionate;NSQGUALFBVTBHL-UHFFFAOYSA-N;DTXSID601278359;STK692706;AKOS005604190;BS-21554;Benzene,1-(bromomethyl)-4-isothiocyanato-;BB 0261343;E80240;4-(Bromomethyl)phenyl isothiocyanate, >=98.0%;J-802167

Chemical Property of 1-(Bromomethyl)-4-isothiocyanatobenzene

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Melting Point: 98-101 °C
• Refractive Index: 1.607
• Boiling Point: 310.514°C at 760 mmHg
• Flash Point: 141.594°C
• PSA: 44.45000
• Density: 1.438g/cm³
• LogP: 3.31580
• Solubility.: chloroform: 0.1 g/mL, clear, colorless to light greenish-ye
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 226.94043
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

98%Min ^*data from raw suppliers

1-BROMO-4-ISOTHIOCYANOATOMETHYLBENZENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25-36/37/38-42
• Safety Statements: 22-26-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CBr)N=C=S

Technology Process of 1-(Bromomethyl)-4-isothiocyanatobenzene

There total 1 articles about 1-(Bromomethyl)-4-isothiocyanatobenzene 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: 48.0%

1-isothiocyanato-4-methylbenzene (622-59-3) → p-(bromomethylene)isothiocyanatebenzene (155863-32-4)

Guidance literature:

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 8h; Reflux;

DOI:10.3390/molecules25051104

Reference yield: 88.0%

2-(4-methoxyphenyl)-5-(4-pyridyl)oxazole (151426-99-2) + p-(bromomethylene)isothiocyanatebenzene (155863-32-4) → 1-<4-<(thiocarbonyl)amino>phenylmethyl>-4-<5-(4-methoxyphenyl)-2-oxazolyl> pyridinium bromide

Guidance literature:

In toluene; for 2h; Heating;

Reference yield: 65.0%

p-(bromomethylene)isothiocyanatebenzene (155863-32-4) → 1-Iodomethyl-4-isothiocyanato-benzene

Guidance literature:

With sodium iodide; In acetone; at 8 ℃; for 10h;

DOI:10.3891/acta.chem.scand.51-1236

upstream raw materials:

1-isothiocyanato-4-methylbenzene

Downstream raw materials:

1-(4-isothiocyanatobenzyl)-1-azoniabicyclo[2.2.2]octane bromide

Refernces

• 1、 Baun, Christina,Jensen, Andreas Ingemann,Nielsen, Karin Michaelsen,Pedersen, Kristina S?borg,Thisgaard, Helge,Zhuravlev, Fedor. "Design, synthesis, computational, and preclinical evaluation of Natti/45Ti-labeled urea-based glutamate PSMA ligand". . . Retrieved 2020/03/13.
• 2、 Litak, Peter T.,Kauffman, Joel M.. "Syntheses of Reactive Fluorescent Stains Derived from 5(2)-Aryl-2(5)-(4-pyridyl)oxazoles and Bifunctionally Reactive Linkers". . p. 457 - 480. Retrieved 2007/10/02.