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496642

3-Cyanophenyl isothiocyanate

98%

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About This Item

Linear Formula:
NCC6H4NCS
CAS Number:
3125-78-8
Molecular Weight:
160.20
UNSPSC Code:
12352100
PubChem Substance ID:
24873073
MDL number:
MFCD00041070
Assay:
98%
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assay

98%

mp

64-66 °C (lit.)

functional group

isothiocyanate, nitrile

storage temp.

2-8°C

SMILES string

S=C=Nc1cccc(c1)C#N

InChI

1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H

InChI key

UXCYPHCFQAFVFH-UHFFFAOYSA-N

General description

3-Cyanophenyl isothiocyanate, also known as 3-isothiocyanatobenzonitrile, is an organic building block containing an isocyanate group Its freezing point, density and refractive index have been reported.

Application

3-Cyanophenyl isothiocyanate may be used in the synthesis of ((3-cyanophenyl)amino)((2-phenylethyl)amino)methane- 1-thione and N-((3-cyanophenyl)carbamothioyl)benzimidamide.

signalword

Danger

Hazard Classifications

Acute Tox. 4 Oral - Resp. Sens. 1 - Skin Corr. 1B - Skin Sens. 1

Storage Class

8A - Combustible corrosive hazardous materials

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges

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Certificates of Analysis (COA)

Lot/Batch Number
04803JJ
04723EO
10903HS

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Copper-catalyzed synthesis of 3-substituted-5-amino-1,2,4-thiadiazoles via intramolecular N-S bond formation.
Kim HY, et al.
Tetrahedron, 70(45), 8737-8743 (2014)
Yaws CL.
The Yaws Handbook of Physical Properties for Hydrocarbons and Chemicals, 178-178 (2015)
Preparation of aryl isothiocyanates via protected phenylthiocarbamates and application to the synthesis of caffeic acid (4-isothiocyanato)phenyl ester.
X Zhang et al.
The Journal of organic chemistry, 65(19), 6237-6240 (2000-09-16)