2-(Benzyloxy)-6-fluorobenzonitrile

Basic Information

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CAS Number

94088-45-6

Molecular Formula

C14H10FNO

Molecular Weight

17.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Density

1.21±0.1 g/cm3 (20 ºC 760 Torr),

Solubility

Insuluble (8.4E-3 g/L) (25 ºC),

SMILES

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C1=CC=C(C=C1)COC2=C(C(=CC=C2)F)C#N

InChI

InChI=1S/C14H10FNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2

InChIKey

ITKHCBLEEGSDOF-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

279

Safety Information

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Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

FT-0678221
NS00064884
CS-0037386
BH-0417
DTXSID10240470
2-Benzyloxy-6-fluorobenzonitrile
SCHEMBL646003
ITKHCBLEEGSDOF-UHFFFAOYSA-N
EINECS 302-045-4
6-Benzyloxy-2-fluorobenzonitrile
2,3-O-ISOPROPYLIDENE-ADENOSINE-5-CARBOXYLICACID
MFCD00068211
78V4Z852YQ
94088-45-6
Benzonitrile, 2-fluoro-6-(phenylmethoxy)-
2-Fluoro-6-(phenylmethoxy)benzonitrile
SY278037
2-(benzyloxy)-6-fluorobenzonitrile
AKOS015839404
A844806
2-fluoro-6-phenylmethoxybenzonitrile
Benzonitrile,2-fluoro-6-(phenylmethoxy)-
2-BENZYLOXY-6-FLUOROBENZONITRILE
2-fluoro-6-benzyloxybenzonitrile

MDL Number

MFCD00068211

Customs Code

2926909090

FAQ

What are the physical and chemical properties of 2-(Benzyloxy)-6-fluorobenzonitrile (CAS: 94088-45-6)?

2-(Benzyloxy)-6-fluorobenzonitrile (CAS: 94088-45-6) is a crystalline solid with a molecular weight of approximately 227.18 g/mol. It has a low solubility in water but is more soluble in organic solvents such as methanol and ethanol. Chemically, it is reactive and can undergo nucleophilic substitution reactions. It does not readily decompose under normal conditions but should be stored in a cool, dry place to prevent potential hydrolysis.

How is 2-(Benzyloxy)-6-fluorobenzonitrile (CAS: 94088-45-6) typically synthesized?

2-(Benzyloxy)-6-fluorobenzonitrile (CAS: 94088-45-6) is typically synthesized via a multistep process involving the use of fluorine-containing reagents and benzyl alcohol. The reaction involves the nucleophilic substitution of a fluorine atom onto a benzene ring followed by the introduction of a benzyloxy group. Commonly, this is achieved using potassium fluoride and benzyl alcohol in the presence of a catalyst such as a Lewis acid or a base. The reaction is highly selective and provides good yields.

What industries use 2-(Benzyloxy)-6-fluorobenzonitrile (CAS: 94088-45-6)?

2-(Benzyloxy)-6-fluorobenzonitrile (CAS: 94088-45-6) is used in various industries, particularly in pharmaceuticals where it serves as a key intermediate in the synthesis of complex molecules. It is also utilized in the production of certain polymers for electronic applications, as a sensor component, and in semiconductor manufacturing processes where its unique chemical properties are leveraged.

What precautions should be taken when handling 2-(Benzyloxy)-6-fluorobenzonitrile (CAS: 94088-45-6)?

When handling 2-(Benzyloxy)-6-fluorobenzonitrile (CAS: 94088-45-6), it is essential to wear appropriate personal protective equipment (PPE) including gloves, safety goggles, and a lab coat. The compound should be stored in a fume hood to prevent inhalation. In case of spill, it should be cleaned up immediately using appropriate absorbent materials. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal information. Handling should be conducted in a well-ventilated area to minimize exposure risk.