structure of 6-Chloro-5-Fluorobenzotriazole

6-Chloro-5-Fluorobenzotriazole

CAS No.: 99803-85-7
M. Wt: 171.56000
M. Fa: C6H3ClFN3
InChI Key: BGHCUTSZEKZIEP-UHFFFAOYSA-N
Appearance: Yellow-brown Solid

Names and Identifiers of 6-Chloro-5-Fluorobenzotriazole

CAS Number

99803-85-7

MDL Number

MFCD11054150

IUPAC Name

5-chloro-6-fluoro-2H-benzotriazole

InChI

InChI=1S/C6H3ClFN3/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,(H,9,10,11)

InChIKey

BGHCUTSZEKZIEP-UHFFFAOYSA-N

Canonical SMILES

C1=C(C(=CC2=NNN=C21)Cl)F

UNSPSC Code

12352100

Physical and chemical properties of 6-Chloro-5-Fluorobenzotriazole

Boiling Point

322.3ºC at 760 mmHg

Density

1.642g/cm3

Exact Mass

171.00000

Flash Point

148.7ºC

H Bond Acceptors

2

H Bond Donors

1

Index of Refraction

1.682

LogP

1.75040

Melting Point

214-216ºC

Molecular Formula

C6H3ClFN3

Molecular Weight

171.56000

PSA

41.57000

Safety Information of 6-Chloro-5-Fluorobenzotriazole

Pictograms

Signal Word

 Warning

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

Applications of 6-Chloro-5-Fluorobenzotriazole

6-Chloro-5-Fluorobenzotriazole finds applications in several fields:

  • Organic Synthesis: It serves as an intermediate in the synthesis of various organic compounds, particularly pharmaceuticals and agrochemicals.
  • Corrosion Inhibition: The compound has demonstrated efficacy as a corrosion inhibitor, particularly in metal treatments where it forms protective layers on metal surfaces.
  • Biological Research: Its biological activity makes it a candidate for further research in medicinal chemistry, especially in developing antifungal agents.

Biological Activity of 6-Chloro-5-Fluorobenzotriazole

Research indicates that 6-Chloro-5-Fluorobenzotriazole exhibits notable biological activities. It has been studied for its potential as an inhibitor in various enzymatic processes. Specifically, it shows promise as an antifungal agent and has been evaluated for its effectiveness against specific microbial strains. Its structural features contribute to its ability to interact with biological targets, although detailed mechanisms of action require further investigation.

Physical sample testing spectrum (NMR) of 6-Chloro-5-Fluorobenzotriazole

Physical sample testing spectrum (NMR) of 6-Chloro-5-Fluorobenzotriazole