94087-40-8 | 3-Chloro-2-fluorobenzonitrile

CAS:94087-40-8 | 3-Chloro-2-fluorobenzonitrile,Description

3-Chloro-2-fluorobenzonitrile is a chemical compound with the molecular formula C7H3ClFN. It has an average mass of 155.557 Da and a monoisotopic mass of 154.993805 Da.

Molecular Structure Analysis

The molecular structure of 3-Chloro-2-fluorobenzonitrile consists of a benzene ring with a nitrile group (-CN), a chlorine atom, and a fluorine atom attached to it.

Physical And Chemical Properties Analysis

3-Chloro-2-fluorobenzonitrile has a density of 1.3±0.1 g/cm3, a boiling point of 206.3±20.0 °C at 760 mmHg, and a vapor pressure of 0.2±0.4 mmHg at 25°C. It has a molar refractivity of 36.3±0.4 cm3, and a molar volume of 116.1±5.0 cm3.

Scientific Research Applications

• Spectroscopy Research

  • Field : Physical Chemistry
  • Application : 3-Chloro-2-fluorobenzonitrile has been used in spectroscopy research, specifically in studies involving Resonance Enhanced Multi-Photon Ionization (REMPI) and Mass Analyzed Threshold Ionization (MATI) spectroscopy.
  • Method : The study used 2-color REMPI and MATI spectroscopy to investigate the S1 and D0 state vibrational features of 3-Chloro-2-fluorobenzonitrile.
  • Results : The precise excitation energy (band origin) and adiabatic ionization energy were determined to be 35,989 ± 2 cm −1 and 78,873 ± 5 cm −1 for 3-fluorobenzonitrile, respectively.

• Chemical Synthesis

  • Field : Organic Chemistry
  • Application : 3-Chloro-2-fluorobenzonitrile has been used in the preparation of bis(3-cyanophenoxy)phenylenes.
  • Method : The specific method of synthesis was not detailed in the source.
  • Results : The result of the reaction was the formation of bis(3-cyanophenoxy)phenylenes.

• Chemical Properties

  • Field : Physical Chemistry
  • Application : 3-Chloro-2-fluorobenzonitrile is a chemical compound with the formula C7H3ClFN. It has a molecular weight of 155.557.
  • Method : The compound’s structure can be viewed using Java or Javascript.
  • Results : The compound’s InChIKey is CHKLNKWJIDQKFV-UHFFFAOYSA-N.

• ChemSpider Database

  • Field : Cheminformatics
  • Application : 3-Chloro-2-fluorobenzonitrile is listed in the ChemSpider database.
  • Method : The compound’s information can be accessed through the database.
  • Results : The compound’s ChemSpider ID is 456305.

• Chemical Properties

  • Field : Physical Chemistry
  • Application : 3-Chloro-2-fluorobenzonitrile is a chemical compound with the formula C7H3ClFN. It has a molecular weight of 155.557.
  • Method : The compound’s structure can be viewed using Java or Javascript.
  • Results : The compound’s InChIKey is CHKLNKWJIDQKFV-UHFFFAOYSA-N.

• ChemSpider Database

  • Field : Cheminformatics
  • Application : 3-Chloro-2-fluorobenzonitrile is listed in the ChemSpider database.
  • Method : The compound’s information can be accessed through the database.
  • Results : The compound’s ChemSpider ID is 456305.

Safety And Hazards

3-Chloro-2-fluorobenzonitrile is harmful if swallowed, in contact with skin, or if inhaled. It causes skin irritation and serious eye irritation. Safety measures include avoiding breathing dust/fume/gas/mist/vapors/spray, washing hands and skin thoroughly after handling, and using only outdoors or in a well-ventilated area.

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