(2-phenylethynyl)copper

• ChemBase ID: 303054
• Molecular Formular: C8H5Cu
• Molecular Mass: 164.6713
• Monoisotopic Mass: 163.96872266
• SMILES: c1ccc(cc1)C#C[Cu]
• Canonical SMILES: [Cu]C#Cc1ccccc1
• InChI: InChI=1S/C8H5.Cu/c1-2-8-6-4-3-5-7-8;/h3-7H
• InChIKey: GCQOYXAQVJNPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenylethynyl)copper
• IUPAC Traditional name: (2-phenylethynyl)copper
• Synonyms: Copper(I) phenylacetylide; 苯基乙酰基铜(I)

Database IDs

• CAS Number: 13146-23-1
• MDL Number: MFCD00015578

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1728
• LogD (pH = 7.4): 2.1728
• Log P: 2.1728
• Molar Refractivity: 29.6473 cm^3
• Polarizability: 15.73677 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in acetone and acetonitrile. Insoluble in water
• Apperance: Powder

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: UN3088
• Hazard Class: 4.2
• Packing Group: II
• Risk Statements: 15-17-34
• Safety Statements: 7/8-26-36/37/39-43-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Hazard statements: H251-H260-H314-H318
• GHS Precautionary statements: P231+P232-P260-P303+P361+P353-P305+P351+P338-P405-P501A