869299-63-8 | 3-ethyl-4-fluorobenzonitrile

CAS:869299-63-8 | 3-ethyl-4-fluorobenzonitrile,Description

3-Ethyl-4-fluorobenzonitrile is a chemical compound with the molecular formula C9H8FN. It has an average mass of 149.165 Da and a monoisotopic mass of 149.064072 Da. It is commonly used in the laboratory for various purposes.

Molecular Structure Analysis

The molecular structure of 3-Ethyl-4-fluorobenzonitrile consists of 9 carbon atoms, 8 hydrogen atoms, and 1 fluorine atom. The structure can be represented by the SMILES notation: CCC1=CC(C#N)=CC=C1F.

Physical And Chemical Properties Analysis

3-Ethyl-4-fluorobenzonitrile has a density of 1.1±0.1 g/cm3, a boiling point of 219.2±20.0 °C at 760 mmHg, and a vapor pressure of 0.1±0.4 mmHg at 25°C. It has an enthalpy of vaporization of 45.6±3.0 kJ/mol and a flash point of 93.0±12.1 °C. The compound has a molar refractivity of 40.7±0.4 cm3 and a polar surface area of 24 Å2.

Scientific Research Applications

Structural and Electronic Properties

• A study by (Ribeiro da Silva et al., 2012) explored the energetic and structural characteristics of monofluorobenzonitriles, including 4-fluorobenzonitrile. It focused on the standard molar enthalpies of formation and vapor-pressure studies, while also evaluating electronic properties through various theoretical approaches.

Synthesis and Preparation

• (Gopinathan et al., 2009) described an improved synthesis method for a related compound, which is a precursor for PET radioligand [18F]SP203, indicating the relevance of such compounds in medical imaging.
• (Suzuki & Kimura, 1991) and (1992) detailed the synthesis of 3,4-difluorobenzonitrile and monofluorobenzonitriles, emphasizing the significance of fluorination techniques in producing these compounds.

Spectroscopy and Chemical Analysis

• (Dutta et al., 1986) conducted a microwave spectral study of 3-fluorobenzonitrile, providing insights into the molecular structure and properties relevant to 3-Ethyl-4-fluorobenzonitrile.

Chemical Properties and Reactions

• (Zhi, 2001) researched the synthesis of 4-fluorobenzonitrile, showcasing the chemical processes and conditions ideal for creating similar compounds.
• The electrochemical reduction of carbon–fluorine bonds in 4-fluorobenzonitrile was examined by (Muthukrishnan & Sangaranarayanan, 2007) , highlighting the chemical reactivity that could be pertinent to 3-Ethyl-4-fluorobenzonitrile.

Applications in Radiochemistry

• (Zlatopolskiy et al., 2012) explored the use of 4-fluorobenzonitrile oxide in cycloadditions for low-molecular weight radiopharmaceuticals, implying potential applications of 3-Ethyl-4-fluorobenzonitrile in similar areas.

Safety And Hazards

3-Ethyl-4-fluorobenzonitrile is harmful if swallowed, in contact with skin, or if inhaled. It is recommended to avoid breathing dust/fume/gas/mist/vapors/spray and to use only outdoors or in a well-ventilated area. Protective measures such as wearing gloves, protective clothing, and eye protection are advised.

Future Directions

3-Ethyl-4-fluorobenzonitrile is used in various applications such as pharmaceutical intermediates, agricultural chemicals, dyes, and electronic materials. The global market size of 3-Ethyl-4-fluorobenzonitrile is expected to grow in the future.

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