3-Iodobenzonitrile

Basic Information

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CAS Number

69113-59-3

Molecular Formula

C7H4IN

Molecular Weight

17.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Nitriles

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

38.0 and le 42.0 deg-C

Boiling Point

260.1℃ at 760 mmHg

Density

1.9100

Refractive Index

1.66

SMILES

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C1=CC(=CC(=C1)I)C#N

InChI

InChI=1S/H3N/h1H3

InChIKey

QGZKDVFQNNGYKY-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

135

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class 6.1 Class 6.1

Sensitiveness

Light Sensitive

Synonyms & References

English

AC-4098
PS-7741
SY016351
3-Iodobenzonitrile, 98%
Z57899724
SCHEMBL80043
CK2137
m-iodobenzonitrile
A9159
Benzonitrile, 3-iodo-
69113-59-3
EN300-67481
FT-0615897
3-iodo-benzonitrile
I0660
J-512698
CS-W010393
DTXSID20219177
MFCD00079762
8-Methyl-1-naphthalenemethanol
3-iodobenzenecyanide
1-Cyano-3-iodobenzene
AKOS015853733
3-Iodobenzonitrile
AM20041017
3-cyanophenyl iodide
3-iodobenzenecarbonitrile
Benzonitrile,3-iodo
m-cyanophenyl iodide
3-CYANOIODOBENZENE
BGARPMGQRREXLN-UHFFFAOYSA-N

MDL Number

MFCD00079762

Customs Code

2926909090

FAQ

What are the physical and chemical properties of 3-Iodobenzonitrile (CAS: 69113-59-3)?

3-Iodobenzonitrile (CAS: 69113-59-3) is a white crystalline solid with a molecular weight of approximately 224.01 g/mol. It is slightly soluble in water but soluble in organic solvents like ethanol and acetone. This compound is reactive towards nucleophiles and undergoes substitution reactions easily.

How is 3-Iodobenzonitrile (CAS: 69113-59-3) typically synthesized?

3-Iodobenzonitrile is typically synthesized through the iodination of benzonitrile using iodine in the presence of a Lewis acid catalyst such as aluminum chloride or ferric chloride. The yield of the reaction is around 70-80%, and the process involves heating the reactants to a temperature of about 80°C to achieve high selectivity and yield.

What industries use 3-Iodobenzonitrile (CAS: 69113-59-3)?

3-Iodobenzonitrile (CAS: 69113-59-3) is utilized in industries such as pharmaceuticals, where it serves as a building block for drug synthesis, and in the production of polymers for its unique chemical properties. It also finds applications in the development of sensors and semiconductors due to its reactivity and stability.

What precautions should be taken when handling 3-Iodobenzonitrile (CAS: 69113-59-3)?

When handling 3-Iodobenzonitrile (CAS: 69113-59-3), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Ensure the use of a fume hood to minimize inhalation risks. Spills should be cleaned up using an appropriate absorbent material, and the area should be ventilated. Always consult the Safety Data Sheet (SDS) for detailed emergency and handling procedures.