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439991

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.)

functional group

isocyanate
nitrile

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

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

Signal Word

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

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PDSCL

Deleterious substance

JAN Code

439991-5G:4548173150994
439991-BULK:
439991-1G:4548173150987
439991-VAR:

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Certificates of Analysis (COA)

Lot/Batch Number
MKCN3008
MKCL7022
MKBX1079V
MKBS7772V
MKBS7771V

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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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