structure of 3-Fluoro-2-nitrobenzonitrile

3-Fluoro-2-nitrobenzonitrile

CAS No.: 1000339-52-5
M. Wt: 166.109
M. Fa: C7H3FN2O2
InChI Key: QKPJBJJXAQKHSR-UHFFFAOYSA-N
Appearance: Yellow Solid

Names and Identifiers of 3-Fluoro-2-nitrobenzonitrile

CAS Number

1000339-52-5

EC Number

690-436-3

MDL Number

MFCD09864664

IUPAC Name

3-fluoro-2-nitrobenzonitrile

InChI

InChI=1S/C7H3FN2O2/c8-6-3-1-2-5(4-9)7(6)10(11)12/h1-3H

InChIKey

QKPJBJJXAQKHSR-UHFFFAOYSA-N

Canonical SMILES

C1=CC(=C(C(=C1)F)[N+](=O)[O-])C#N

UNSPSC Code

12352100

Physical and chemical properties of 3-Fluoro-2-nitrobenzonitrile

Boiling Point

312.7±27.0 °C at 760 mmHg

Density

1.4±0.1 g/cm3

Exact Mass

166.017853

Flash Point

142.9±23.7 °C

Index of Refraction

1.553

LogP

0.84

Molecular Formula

C7H3FN2O2

Molecular Weight

166.109

PSA

69.61000

Storage condition

Sealed in dry,Room Temperature

Vapour Pressure

0.0±0.7 mmHg at 25°C

Safety Information of 3-Fluoro-2-nitrobenzonitrile

Pictograms

Signal Word

 Danger

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

Applications of 3-Fluoro-2-nitrobenzonitrile

3-Fluoro-2-nitrobenzonitrile has potential applications in various fields:

  • Pharmaceuticals: Its structure suggests possible use in drug development, particularly in creating compounds with antibacterial or anticancer properties.
  • Agrochemicals: Similar compounds are often utilized in pesticide formulations due to their effectiveness against certain pests.
  • Chemical Intermediates: It may serve as an intermediate in organic synthesis for producing more complex molecules.

Physical sample testing spectrum (NMR) of 3-Fluoro-2-nitrobenzonitrile

Physical sample testing spectrum (NMR) of 3-Fluoro-2-nitrobenzonitrile

Retrosynthesis analysis of 3-Fluoro-2-nitrobenzonitrile

  • Route#1

    Cas:886762-70-5
    Cas:1000339-52-5