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

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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
SDS Available
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.
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