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Molecule
1-Benzoylnaphthalene
CAS: 642-29-5 · C17H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 642-29-5
- Molecular Formula
- C17H12O
- Molecular Mass
- 232.28 g/mol
Identifiers
CAS Registry Number
642-29-5
SMILES
O=C(c1ccccc1)c1cccc2ccccc12
InChI Key
CXAYOCVHDCXPAI-UHFFFAOYSA-N
InChI
InChI=1S/C17H12O/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-12H
Names and Synonyms
- 1-Benzoylnaphthalene Systematic Name
- Methanone, 1-naphthalenylphenyl- Synonym
- Ketone, 1-naphthyl phenyl Synonym
- 1-Naphthalenylphenylmethanone Synonym
- 1-Benzoylnaphthalene Synonym
- 1-Naphthyl phenyl ketone Synonym
- α-Naphthyl phenyl ketone Synonym
- Phenyl 1-naphthyl ketone Synonym
- α-Benzoylnaphthalene Synonym
- 1-Naphthophenone Synonym
- (1-Naphthalenyl)phenyl methanone Synonym
- NSC 6729 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.28 g/mol | CAS Common Chemistry |
| 232.282 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=CC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C17H12O/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=CXAYOCVHDCXPAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75.5 °C | CAS Common Chemistry |
| Name | 1-Benzoylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.070800000000002 | RDKit |
| 4.0708 | RDKit | |
| Molar Refractivity | 73.82250000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 232.088815004 g/mol | RDKit |
| Boiling Point | 225 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 232.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H12O.
