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Molecule
1-[1,1′-Biphenyl]-4-Yl-1-Propanone
CAS: 37940-57-1 · C15H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37940-57-1
- Molecular Formula
- C15H14O
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
37940-57-1
SMILES
CCC(=O)c1ccc(-c2ccccc2)cc1
InChI Key
JMBGDQSXJHLFTO-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[1,1′-Biphenyl]-4-Yl-1-Propanone Synonym
- 1-Propanone, 1-[1,1′-biphenyl]-4-yl- Synonym
- Propiophenone, 4′-phenyl- Synonym
- 1-[1,1′-Biphenyl]-4-yl-1-propanone Synonym
- 4′-Phenylpropiophenone Synonym
- p-Phenylpropiophenone Synonym
- 4-Propionylbiphenyl Synonym
- 4-Phenylpropiophenone Synonym
- 1-(1,1′-Biphenyl-4-yl)propan-1-one Synonym
- NSC 24800 Synonym
- 4-Propanoylbiphenyl Synonym
- 1-(Biphenyl-4-yl)propan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.276 g/mol | RDKit | |
| 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 |
| 3.9463 | RDKit | |
| Molar Refractivity | 66.49950000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 210.104465068 g/mol | RDKit |
| Boiling Point | 280-300 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 210.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O.
