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Sigma-Aldrich

Benzyl isocyanate

99%

Synonym(s):

α-Isocyanatotoluene, (Isocyanatomethyl)benzene, 1-(Isocyanatomethyl)benzene, Phenylmethyl isocyanate

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About This Item

Linear Formula:
C6H5CH2NCO
CAS Number:
3173-56-6
Molecular Weight:
133.15
Beilstein/REAXYS Number:
636508
EC Number:
221-640-9
MDL number:
MFCD00009701
UNSPSC Code:
12352100
PubChem Substance ID:
24853269
NACRES:
NA.22

Quality Level

100

assay

99%

form

liquid

refractive index

n20/D 1.526 (lit.)

bp

101-104 °C/33 mmHg (lit.)

density

1.078 g/mL at 25 °C (lit.)

SMILES string

O=C=NCc1ccccc1

InChI

1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChI key

YDNLNVZZTACNJX-UHFFFAOYSA-N

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General description

Benzyl isocyanate inhibits the formation of benzo[a]pyrene (BP)-DNA adduct and posses chemopreventive properties.

Application

Benzyl isocyanate was used to investigate the kinetics of isocyanate derivatization reaction in a continuous flow glass microfluidics chip. It was also used in a multicomponent, stereospecific synthesis of 1,3-oxazinane-2,4-diones employing an Al-salph complex (674699).

pictograms

Flame
GHS02

signalword

Warning

hcodes

H226

Hazard Classifications

Flam. Liq. 3

Storage Class

3 - Flammable liquids

wgk_germany

WGK 3

flash_point_f

113.0 °F - closed cup

flash_point_c

45 °C - closed cup

ppe

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

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Monica Brivio et al.
Analytical chemistry, 77(21), 6852-6856 (2005-11-01)
The reaction of propyl isocyanate (2), benzyl isocyanate (3), and toluene-2,4-diisocyanate (4) with 4-nitro-7-piperazino-2,1,3-benzoxadiazole (1) to yield the corresponding urea derivatives 5 was carried out in a continuous flow glass microfluidics chip. Real-time monitoring of the derivatization reactions was done
Tamara L Church et al.
Journal of the American Chemical Society, 129(26), 8156-8162 (2007-06-15)
The use of mechanistic information to develop a new, catalytic multicomponent reaction is described. The complex [(salph)Al(THF)2]+[Co(CO)4]- (1, salph = N,N'-o-phenylenebis(3,5-di-tert-butylsalicylideneimine), THF = tetrahydrofuran), which is known to carbonylate epoxides, aziridines, and beta-lactones, was used to catalyze the synthesis of
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W A Smith et al.
Mutation research, 425(1), 143-152 (1999-03-20)
The large (>2000) and expanding number of natural and synthetic agents with potential cancer chemopreventive properties renders it economically and physically impossible to test each of these agents for their efficacy in the widely accepted 2-year animal bioassay and clinical
Liang Li et al.
Analytical and bioanalytical chemistry, 411(21), 5465-5479 (2019-06-10)
A benzylureido-β-cyclodextrin was synthesized by the reaction of 6-amino-β-cyclodextrin with an active benzyl isocyanate. Then, it was bonded to silica gel by a thiol-ene addition reaction, obtaining a new benzylureido-β-cyclodextrin-based chiral stationary phase (BzCDP). Its chemical structure was characterized by
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