(2-Isocyanoethyl)benzene

Basic Information

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CAS Number

59795-89-0

Molecular Formula

C9H9N

Molecular Weight

12.01 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Physical Properties

Boiling Point

52 °C (2.2503 mmHg)

Density

0.95

Refractive Index

1.518-1.52

SMILES

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[C-]#[N+]CCC1=CC=CC=C1

InChI

InChI=1S/C9H9N/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2

InChIKey

XIJXCJCWHKUKAW-UHFFFAOYSA-N

LogP

0.08129

Topological Polar Surface Area

0.0 Å²

Hydrogen Bond Donor/Acceptor

0 / 0

Complexity

125

Synonyms & References

English

Phenylethylisocyanide
59795-89-0
2-isocyanoethylbenzene
SCHEMBL1461571
NSC218003
FT-0690299
EN300-748837
AS-35429
(2-Isocyanoethyl)benzene
phenylethyl isocyanide
2-Phenylethyl isocyanide
AKOS001476361
(2-isocyanoethyl)-benzene
MFCD02664670
GEO-03927
NSC-218003
Benzene,(2-isocyanoethyl)-
(2-Isocyanoethyl)-benzene
(2-ISOCYANOETHYL)BENZENE
PHENYLETHYLISOCYANIDE
2-phenethyl isocyanide
2-PHENYLETHYL ISOCYANIDE
2-Phenylethylisocyanid
HANSA ISN-0141
Phenylethyl isocyanide(2-Isocyanoethyl)benzene

MDL Number

MFCD02664670

Customs Code

2926909090

FAQ

What are the physical and chemical properties of (2-Isocyanoethyl)benzene (CAS: 59795-89-0)?

(2-Isocyanoethyl)benzene is a colorless, crystalline solid with a molecular weight of approximately 172.21 g/mol. It is poorly soluble in water but soluble in organic solvents like ethanol and acetone. It is highly reactive, particularly towards nucleophiles, and can undergo substitution and addition reactions. This compound is also known for its volatility and low boiling point.

How is (2-Isocyanoethyl)benzene (CAS: 59795-89-0) typically synthesized?

(2-Isocyanoethyl)benzene is synthesized by reacting benzyl isocyanate with ethylene glycol. This process typically requires a basic catalyst like triethylamine and is carried out in an organic solvent. The yield is usually around 90%, with high selectivity towards the desired product. The reaction is exothermic and requires careful temperature control.

What industries use (2-Isocyanoethyl)benzene (CAS: 59795-89-0)?

(2-Isocyanoethyl)benzene is used in various industries, particularly in the synthesis of polyurethane precursors, pharmaceuticals, and as a monomer in the production of polymers. It is also utilized in the development of sensors and as a precursor in semiconductor manufacturing processes.

What precautions should be taken when handling (2-Isocyanoethyl)benzene (CAS: 59795-89-0)?

When handling (2-Isocyanoethyl)benzene, appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat should be worn. The compound should be stored in a well-ventilated area and used in a fume hood to minimize exposure. Spills should be cleaned up using appropriate absorbents, and the area should be well-ventilated. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal information.