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Molecule
1-[4-(2-Phenylethynyl)Phenyl]Ethanone
CAS: 1942-31-0 · C16H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1942-31-0
- Molecular Formula
- C16H12O
- Molecular Mass
- 220.27 g/mol
Identifiers
CAS Registry Number
1942-31-0
SMILES
CC(=O)c1ccc(C#Cc2ccccc2)cc1
InChI Key
QCYZMMVPXNWSJK-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,1H3
Names and Synonyms
- 1-[4-(2-Phenylethynyl)Phenyl]Ethanone Systematic Name
- Ethanone, 1-[4-(2-phenylethynyl)phenyl]- Synonym
- Acetophenone, 4′-(phenylethynyl)- Synonym
- Ethanone, 1-[4-(phenylethynyl)phenyl]- Synonym
- 1-[4-(2-Phenylethynyl)phenyl]ethanone Synonym
- 4-(2-Phenylethynyl)acetophenone Synonym
- 1-[4-(Phenylethynyl)phenyl]ethanone Synonym
- 4-Acetyltolane Synonym
- 1-Acetyl-4-(phenylethynyl)benzene Synonym
- 4′-(Phenylethynyl)acetophenone Synonym
- 4-(Phenylethynyl)acetophenone Synonym
- 4-Acetylphenyl(phenyl)acetylene Synonym
- 1-(4-Acetylphenyl)-2-phenylethyne Synonym
- p-Acetyldiphenylacetylene Synonym
- 1-(4-Acetylphenyl)-2-phenylacetylene Synonym
- 1-[4-(Phenylethynyl)phenyl]ethan-1-one Synonym
- 1-[4-(2-Phenyleth-1-ynyl)phenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.27100000000002 g/mol | RDKit | |
| 220.271 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C#CC=2C=CC=CC2)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCYZMMVPXNWSJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-99 °C | CAS Common Chemistry |
| Name | 1-[4-(2-Phenylethynyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2890000000000015 | RDKit |
| 3.289 | RDKit | |
| Molar Refractivity | 68.86850000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 220.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 220.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O.
