Phenyl isocyanide

Basic Information

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CAS Number

931-54-4

Molecular Formula

C7H5N

Molecular Weight

12.01 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Physical Properties

Boiling Point

183.35°C (rough estimate)

Density

1.0248 (rough estimate)

Refractive Index

1.6760 (estimate)

SMILES

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[C-]#[N+]C1=CC=CC=C1

InChI

InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H

InChIKey

RCIBIGQXGCBBCT-UHFFFAOYSA-N

LogP

0.08129

Topological Polar Surface Area

0.0 Å²

Hydrogen Bond Donor/Acceptor

0 / 0

Complexity

103

Synonyms & References

English

Benzene, isocyano-
1-ISOCYANOBENZENE
ISOCYANOBENZENE
Benzene,isocyano
C6H5-NC
Phenyl isocyanide
Benzoisonitrile
Phenyl isonitrile
Isocyanobenzene (ACI)
Phenyl isocyanide (6CI, 7CI, 8CI)
DS3UDW47UG
AKOS002433953
AB1473
SY243548
1-isocyanobenzene
isocyano-benzene
MFCD05148520
DB-008764
931-54-4
NS00042673
Isocyanobenzene, AldrichCPR
PHENYL ISOCYANIDE (1-ISOCYANOBENZENE)
InChI=1/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6
Q27110030
DTXSID50239267
Phenylisocyanide
SCHEMBL244994
CHEBI:29367
GEO-03710
EINECS 213-239-2

MDL Number

MFCD05148520

FAQ

What are the physical and chemical properties of phenyl isocyanide (CAS: 931-54-4)?

Phenyl isocyanide (CAS: 931-54-4) is a colorless to yellowish liquid with a pungent odor. Its molecular weight is approximately 123.14 g/mol. It has a limited solubility in water but is highly soluble in organic solvents. Phenyl isocyanide is known to react with amines and water to form ureas and carbamates. It is also readily polymerized under certain conditions.

How is phenyl isocyanide (CAS: 931-54-4) typically synthesized?

Phenyl isocyanide can be synthesized by the reaction of phenyl isothiocyanate with sodium hydroxide, followed by acidification to form phenyl isocyanide. The reaction is typically carried out in a water medium, and the yield is around 80-85%. This method uses sodium hydroxide as a catalyst and requires appropriate safety measures to handle the strong base and the subsequent acidification step.

What industries use phenyl isocyanide (CAS: 931-54-4)?

Phenyl isocyanide (CAS: 931-54-4) is primarily used in the pharmaceutical industry for the synthesis of various compounds, including biologically active molecules. It is also used in the polymer industry for the production of polyurethane-based materials. Additionally, it has applications in the development of sensors and semiconductors due to its reactive nature.

What precautions should be taken when handling phenyl isocyanide (CAS: 931-54-4)?

When handling phenyl isocyanide (CAS: 931-54-4), it is essential to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood. Spills should be handled with appropriate absorbent materials, and the area should be cleaned thoroughly. Always consult the Safety Data Sheet (SDS) for detailed information on handling and storage procedures.