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496642

Sigma-Aldrich

3-Cyanophenyl isothiocyanate

98%

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About This Item

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

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.

Signal Word

Danger

Hazard Classifications

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

Storage Class Code

8A - Combustible corrosive hazardous materials

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

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

496642-VAR:
496642-BULK:
496642-1G:4548173162805

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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)

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