3-Isocyanatobenzonitrile

Basic Information

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CAS Number

16413-26-6

Molecular Formula

C8H4N2O

Molecular Weight

144.13 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

51-54 °C

Boiling Point

262.72°C (rough estimate)

Flash Point

32 C

Refractive Index

1.4900 (estimate)

SMILES

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

InChI

InChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H

InChIKey

NZHPVPMRNASEQK-UHFFFAOYSA-N

LogP

1.52558

Complexity

222

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H312 Harmful in contact with skin
Acute toxicity, dermal

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 6.1 Class 6.1

Sensitiveness

Moisture Sensitive

Synonyms & References

English

A810538
NZHPVPMRNASEQK-UHFFFAOYSA-N
DTXSID60369842
BB 0253876
3-Cyanophenyl isocyanate
3-isocyanato-benzonitrile
BP-10094
GEO-00847
W-200154
FS-4606
M-CYANOPHENYL ISOCYANATE
16413-26-6
m-cyanophenylisocyanate
SY007918
EN300-36951
AKOS005171746
3-Cyanophenyl isocyanate, 97%
3-Cyanophenylisocyanate
Z380864872
FT-0615925
E77986
SCHEMBL141449
MFCD00013856
3-isocyanatobenzonitrile
Benzonitrile, 3-isocyanato-
3-Isocyanatobenzonitrile
Benzonitrile,m-isocyanato- (5CI)
Isocyanic acid, m-cyanophenyl ester (8CI)
m-Cyanophenyl isocyanate
3-Cyanophenyl
3-ISOCYANATO BENZONITRILE

MDL Number

MFCD00013856

Customs Code

2929109000

FAQ

What are the physical and chemical properties of 3-Isocyanatobenzonitrile (CAS: 16413-26-6)?

3-Isocyanatobenzonitrile (CAS: 16413-26-6) is a crystalline solid with a molecular weight of approximately 150.17 g/mol. It is slightly soluble in water but soluble in organic solvents. The compound is highly reactive, particularly towards nucleophiles and reduces in polymer synthesis and other organic reactions. It has a density of about 1.22 g/cm³ at 20°C.

How is 3-Isocyanatobenzonitrile (CAS: 16413-26-6) typically synthesized?

3-Isocyanatobenzonitrile (CAS: 16413-26-6) is typically synthesized by the reaction of 2-benzonitrile with phosgene in the presence of a catalyst such as pyridine. The process involves the formation of a nitrilimine intermediate followed by the elimination of pyridine to yield the target isocyanate. The reaction is performed under anhydrous conditions to prevent side reactions.

What industries use 3-Isocyanatobenzonitrile (CAS: 16413-26-6)?

3-Isocyanatobenzonitrile (CAS: 16413-26-6) is used in various industries, including pharmaceuticals for the synthesis of certain drugs, polymers for the production of specific types of plastics, and in the development of sensors and semiconductors for electronic applications. Its reactivity and functional groups make it a valuable reagent in organic chemistry.

What precautions should be taken when handling 3-Isocyanatobenzonitrile (CAS: 16413-26-6)?

When handling 3-Isocyanatobenzonitrile (CAS: 16413-26-6), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a fume hood to minimize exposure to the vapor. Spills should be cleaned up with care, and disposal should follow local regulations. Always refer to the Safety Data Sheet (SDS) for detailed safety information and emergency procedures.