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Sigma-Aldrich

3-Cyanophenyl isocyanate

97%

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About This Item

Linear Formula:
NCC6H4NCO
CAS Number:
16413-26-6
Molecular Weight:
144.13
MDL number:
MFCD00013856
UNSPSC Code:
12352100
PubChem Substance ID:
24867556
NACRES:
NA.22

Quality Level

100

assay

97%

form

solid

mp

51-54 °C (lit.)

SMILES string

O=C=Nc1cccc(c1)C#N

InChI

1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H

InChI key

NZHPVPMRNASEQK-UHFFFAOYSA-N

Related Categories

General description

3-Cyanophenyl isocyanate is an aromatic isocyanate.

Application

3-Cyanophenyl isocyanate may be employed as starting reagent for the following syntheses:
  • R/S-4-(3-chlorophenylaminocarbonylamino)-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran
  • 1-(3-cyanophenyl)-3-(2-methoxy-6-pentadecylbenzyl)urea

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Danger

Hazard Classifications

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

target_organs

Respiratory system

wgk_germany

WGK 3

ppe

dust mask type N95 (US), Eyeshields, Gloves

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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Smail Khelili et al.
Bioorganic & medicinal chemistry, 16(11), 6124-6130 (2008-05-16)
Ring-opened analogues of dihydrobenzopyran potassium channel openers (PCOs) were prepared and evaluated as putative PCOs on rat aorta rings (myorelaxant effect) and rat pancreatic beta-cells (inhibition of insulin secretion). These derivatives are characterized by the presence of a sulfonylurea, a
Synthesis and Antibacterial Activity of Urea and hiourea Derivatives at C-8 Alkyl Chain of Anacardic Acid Mixture Isolated from a Natural Product Cashew Nut Shell Liquid (CNSL).
Reddy NS, et al.
International Journal of Organic Chemistry, 1(04), 167-167 (2011)

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