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251844

Sigma-Aldrich

2-Bromophenyl isocyanate

97%

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About This Item

Linear Formula:
BrC6H4NCO
CAS Number:
1592-00-3
Molecular Weight:
198.02
MDL number:
MFCD00001995
UNSPSC Code:
12352100
PubChem Substance ID:
24855160

assay

97%

form

liquid

refractive index

n20/D 1.5838 (lit.)

bp

56-58 °C/0.05 mmHg (lit.)

density

1.607 g/mL at 25 °C (lit.)

SMILES string

Brc1ccccc1N=C=O

InChI

1S/C7H4BrNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H

InChI key

GOOVAYJIVMBWPP-UHFFFAOYSA-N

Application

2-Bromophenyl isocyanate has been used in the synthesis of:
  • α-cyclodextrin-based size-complementary [3] rotaxane with an alkylene axle
  • dihydroindole urea derivatives
  • 3-carboxamide substituted diphenylurea

pictograms

Skull and crossbonesHealth hazard
GHS06,GHS08

signalword

Danger

Hazard Classifications

Acute Tox. 3 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

target_organs

Respiratory system

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk_germany

WGK 3

flash_point_f

226.4 °F - closed cup

flash_point_c

108 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Certificates of Analysis (COA)

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Harshad K Rami et al.
Bioorganic & medicinal chemistry letters, 16(12), 3287-3291 (2006-04-04)
Small molecule antagonists of the vanilloid receptor TRPV1 (also known as VR1) are disclosed. Pyrrolidinyl ureas such as 8 and 15 (SB-705498) emerged as lead compounds following optimisation of the previously described urea SB-452533. Pharmacological studies using electrophysiological and FLIPR-Ca2+-based
Qi Jin et al.
Bioorganic & medicinal chemistry letters, 14(17), 4375-4378 (2004-09-11)
A series of 3-substituted N,N'-diarylureas was prepared and the structure-activity relationship relative to CXCR2 receptor affinity as well as their pharmacokinetic properties were examined. In vitro microsomal metabolism studies indicated that the lower clearance rates of the 3-sulfonamido-substituted compounds were
Yosuke Akae et al.
Organic letters, 14(9), 2226-2229 (2012-04-24)
An α-cyclodextrin-based size-complementary [3]rotaxane with an alkylene axle was selectively synthesized in one pot via an end-capping reaction with 2-bromophenyl isocyanate in water. Thermal degradation of the [3]rotaxane product yielded not only the original components but also the [2]rotaxane. Thermodynamic

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