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Molecule
4-Acetylbiphenyl
CAS: 92-91-1 · C14H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 92-91-1
- Molecular Formula
- C14H12O
- Molecular Mass
- 196.25 g/mol
Identifiers
CAS Registry Number
92-91-1
SMILES
CC(=O)c1ccc(-c2ccccc2)cc1
InChI Key
QCZZSANNLWPGEA-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,1H3
Names and Synonyms
- 4-Acetylbiphenyl Synonym
- Ethanone, 1-[1,1′-biphenyl]-4-yl- Synonym
- Acetophenone, 4′-phenyl- Synonym
- Acetophenone, p-phenyl- Synonym
- 1-[1,1′-Biphenyl]-4-ylethanone Synonym
- 4-Acetylbiphenyl Synonym
- p-Phenylacetophenone Synonym
- Methyl 4-biphenylyl ketone Synonym
- 4′-Phenylacetophenone Synonym
- 4-Biphenylyl methyl ketone Synonym
- p-Acetylbiphenyl Synonym
- 1-Acetyl-4-phenylbenzene Synonym
- 1,1′-Biphenyl-4-yl methyl ketone Synonym
- 1-(4-Phenylphenyl)ethanone Synonym
- 4-Acetyl-1,1′-biphenyl Synonym
- 1-Biphenyl-4-ylethanone Synonym
- NSC 1875 Synonym
- 4-Ethanoylbiphenyl Synonym
- p-Acetylphenyl benzene Synonym
- 1-([1,1′-Biphenyl]-4-yl)ethan-1-one Synonym
- 1-(4-Phenylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.25 g/mol | CAS Common Chemistry |
| 196.249 g/mol | RDKit | |
| Boiling Point | 326 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC(=CC1)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCZZSANNLWPGEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | 4-Acetylbiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.5562000000000022 | RDKit |
| 3.5562 | RDKit | |
| Molar Refractivity | 61.882500000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 196.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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20
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.
External Resources
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MW = 196.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O.
