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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
Names and Synonyms:
4-Acetylbiphenyl
Ethanone, 1-[1,1′-biphenyl]-4-yl-
Acetophenone, 4′-phenyl-
Acetophenone, p-phenyl-
1-[1,1′-Biphenyl]-4-ylethanone
4-Acetylbiphenyl
p-Phenylacetophenone
Methyl 4-biphenylyl ketone
4′-Phenylacetophenone
4-Biphenylyl methyl ketone
p-Acetylbiphenyl
1-Acetyl-4-phenylbenzene
1,1′-Biphenyl-4-yl methyl ketone
1-(4-Phenylphenyl)ethanone
4-Acetyl-1,1′-biphenyl
1-Biphenyl-4-ylethanone
NSC 1875
4-Ethanoylbiphenyl
p-Acetylphenyl benzene
1-([1,1′-Biphenyl]-4-yl)ethan-1-one
1-(4-Phenylphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C14H12O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,1H3
Key Properties
Boiling Point
326 °C
CAS Common Chemistry
Melting Point
121 °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 | 196.25 g/mol | CAS Common Chemistry |
| 196.249 g/mol | RDKit | |
| 196.088815004 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 |
| Molar Refractivity | 61.882500000000036 | RDKit |
