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1-[4-(2-Phenylethynyl)Phenyl]Ethanone
CAS: 1942-31-0 | C16H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1942-31-0
Molecular Formula:
C16H12O
Molecular Mass:
220.27 g/mol
Names and Synonyms:
1-[4-(2-Phenylethynyl)Phenyl]Ethanone
Ethanone, 1-[4-(2-phenylethynyl)phenyl]-
Acetophenone, 4′-(phenylethynyl)-
Ethanone, 1-[4-(phenylethynyl)phenyl]-
1-[4-(2-Phenylethynyl)phenyl]ethanone
4-(2-Phenylethynyl)acetophenone
1-[4-(Phenylethynyl)phenyl]ethanone
4-Acetyltolane
1-Acetyl-4-(phenylethynyl)benzene
4′-(Phenylethynyl)acetophenone
4-(Phenylethynyl)acetophenone
4-Acetylphenyl(phenyl)acetylene
1-(4-Acetylphenyl)-2-phenylethyne
p-Acetyldiphenylacetylene
1-(4-Acetylphenyl)-2-phenylacetylene
1-[4-(Phenylethynyl)phenyl]ethan-1-one
1-[4-(2-Phenyleth-1-ynyl)phenyl]ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(C#Cc2ccccc2)cc1
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
Key Properties
Melting Point
98-99 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.27100000000002 g/mol | RDKit | |
| 220.088815004 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 |
| Molar Refractivity | 68.86850000000003 | RDKit |
