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About This Item
Linear Formula:
NCC6H4NCS
CAS Number:
Molecular Weight:
160.20
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
Recommended Products
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 Statements
Precautionary Statements
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
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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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