structure of 2-Bromo-4-cyanophenylisothiocyanate

2-Bromo-4-cyanophenylisothiocyanate

CAS No.: 1000577-91-2
M. Wt: 239.09200
M. Fa: C8H3BrN2S
InChI Key: TXSYSARBLBVCHQ-UHFFFAOYSA-N
Appearance: solid

Names and Identifiers of 2-Bromo-4-cyanophenylisothiocyanate

CAS Number

1000577-91-2

MDL Number

MFCD09800816

IUPAC Name

3-bromo-4-isothiocyanatobenzonitrile

InChI

InChI=1S/C8H3BrN2S/c9-7-3-6(4-10)1-2-8(7)11-5-12/h1-3H

InChIKey

TXSYSARBLBVCHQ-UHFFFAOYSA-N

Canonical SMILES

N#CC1=CC=C(N=C=S)C(Br)=C1

UNSPSC Code

12352100

Physical and chemical properties of 2-Bromo-4-cyanophenylisothiocyanate

Boiling Point

350.6±32.0 °C(Predicted)

Density

1.53±0.1 g/cm3(Predicted)

Exact Mass

237.92000

LogP

3.05508

Molecular Formula

C8H3BrN2S

Molecular Weight

239.09200

PSA

68.24000

Safety Information of 2-Bromo-4-cyanophenylisothiocyanate

Pictograms

Signal Word

 Danger

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 2-Bromo-4-cyanophenylisothiocyanate

3-Bromo-4-Isothiocyanato-Benzonitrile finds applications primarily in medicinal chemistry, particularly as an intermediate in the synthesis of pharmaceuticals targeting cancer treatment. Its unique structural features allow it to serve as a building block for various bioactive compounds, including potential anti-cancer agents and other therapeutic molecules.

Biological Activity of 2-Bromo-4-cyanophenylisothiocyanate

Research indicates that compounds containing both isothiocyanate and nitrile functionalities exhibit potential biological activities, particularly in the field of cancer research. Isothiocyanates are known for their anticancer properties, potentially aiding in the prevention of prostate cancer through mechanisms involving apoptosis and cell cycle arrest. The specific biological activity of 3-Bromo-4-Isothiocyanato-Benzonitrile has not been extensively documented but can be inferred from similar compounds.