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1-[1,1′-Biphenyl]-4-Yl-1-Propanone
CAS: 37940-57-1 | C15H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37940-57-1
Molecular Formula:
C15H14O
Molecular Mass:
210.28 g/mol
Names and Synonyms:
1-[1,1′-Biphenyl]-4-Yl-1-Propanone
1-Propanone, 1-[1,1′-biphenyl]-4-yl-
Propiophenone, 4′-phenyl-
1-[1,1′-Biphenyl]-4-yl-1-propanone
4′-Phenylpropiophenone
p-Phenylpropiophenone
4-Propionylbiphenyl
4-Phenylpropiophenone
1-(1,1′-Biphenyl-4-yl)propan-1-one
NSC 24800
4-Propanoylbiphenyl
1-(Biphenyl-4-yl)propan-1-one
Identifiers:
SMILES:
CCC(=O)c1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C15H14O/c1-2-15(16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3
Key Properties
Boiling Point
280-300 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
97 °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 | 210.28 g/mol | CAS Common Chemistry |
| 210.276 g/mol | RDKit | |
| 210.104465068 g/mol | RDKit | |
| Boiling Point | 280-300 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC(=CC1)C=2C=CC=CC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O/c1-2-15(16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JMBGDQSXJHLFTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | 1-[1,1′-Biphenyl]-4-yl-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.9463000000000026 | RDKit |
| Molar Refractivity | 66.49950000000004 | RDKit |
