4-Ethynylbenzonitrile, 97%

Description

CAS: 3032-92-6 | C9H5N | 127.146 g/mol

4-Ethynylbenzonitrile is used as a synthetic fragment and as a test compound for cross-coupling reactions. It is used in the study of hydrogen bond formation in multifunctional molecules due to the presence of four hydrogen bonding sites. It is also involved in the preparation of 4-[(trimethylsilyl)ethynyl]benzonitrile.

This Thermo Scientific Chemicals brand product was originally part of the Alfa Aesar product portfolio. Some documentation and label information may refer to the legacy brand. The original Alfa Aesar product / item code or SKU reference has not changed as a part of the brand transition to Thermo Scientific Chemicals.

Applications
4-Ethynylbenzonitrile is used as a synthetic fragment and as a test compound for cross-coupling reactions. It is used in the study of hydrogen bond formation in multifunctional molecules due to the presence of four hydrogen bonding sites. It is also involved in the preparation of 4-[(trimethylsilyl)ethynyl]benzonitrile.

Solubility
Slightly soluble in water.

Notes
Incompatible with strong oxidizing agents, acids and organic materials.

Specifications

Chemical Identifiers

• CAS: 3032-92-6
• Molecular Formula: C9H5N
• Molecular Weight (g/mol): 127.146
• MDL Number: MFCD04974058
• InChI Key: LAGNMUUUMQJXBF-UHFFFAOYSA-N
• Synonym: 4-ethynyl-benzonitrile, 4-cyanophenylacetylene, benzonitrile, 4-ethynyl, p-cyanophenylacetylene, 4-ethynyl-bezonitrile, benzonitrile,4-ethynyl, 4-ethynylbenzenecarbonitrile, 4-ethynylbenzonitrile, ksc564s8b, benzonitrile, 4-ethynyl-9ci
• PubChem CID: 4547245
• IUPAC Name: 4-ethynylbenzonitrile
• SMILES: C#CC1=CC=C(C=C1)C#N

• Melting Point: 156°C to 160°C
• Color: Yellow
• Quantity: 1 g
• UN Number: UN3439
• Solubility Information: Slightly soluble in water.
• Formula Weight: 127.14
• Percent Purity: 97%
• Physical Form: Solid
• Chemical Name or Material: 4-Ethynylbenzonitrile

Safety and Handling

Hazard Category	H315-H319-H335
Hazard Statement	GHS H Statement H331-H302-H312-H315-H319-H335 Toxic if inhaled. Harmful if swallowed. Harmful in contact with skin. Causes skin irritation. Causes serious eye irritation. May cause respiratory irritation.
Precautionary Statement	P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P362-P501c
DOTInformation	Transport Hazard Class: 6.1; Packaging Group: III; Proper Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.
TSCA	No
Recommended Storage	Ambient temperatures

SDS

RUO – Research Use Only