3-Ethynylbenzonitrile
[CAS# 171290-53-2]

Identification

• Name: 3-Ethynylbenzonitrile
• Synonyms: 3-Cyanoethynylbenzene; 3-Cyanophenylacetylene; 3-ethynylbenzonitrile
• Molecular Formula: C₉H₅N
• Molecular Weight: 127.14
• CAS Registry Number: 171290-53-2
• SMILES: C#CC1=CC(=CC=C1)C#N
• InChI: 1S/C9H5N/c1-2-8-4-3-5-9(6-8)7-10/h1,3-6H
• InChIKey: OFXNEEFXYBSZJQ-UHFFFAOYSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Melting point: 42-45°C (Expl.)
• Boiling point: 223.4±23.0°C at 760 mmHg (Cal.)
• Flash point: 88.7±15.1°C (Cal.)
• Refractive index: 1.566 (Cal.)

Safety Data

• Safety Description: Irritant

References

• (1): David L. Musso, Morris J. Clarke, James L. Kelley, G. Evan Boswell and Grace Chen. Novel 3-phenylprop-2-ynylamines as inhibitors of mammalian squalene epoxidase, Org. Biomol. Chem., 2003, 1, 498.