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1-Benzoylnaphthalene
CAS: 642-29-5 | C17H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
642-29-5
Molecular Formula:
C17H12O
Molecular Mass:
232.28 g/mol
Names and Synonyms:
1-Benzoylnaphthalene
Methanone, 1-naphthalenylphenyl-
Ketone, 1-naphthyl phenyl
1-Naphthalenylphenylmethanone
1-Benzoylnaphthalene
1-Naphthyl phenyl ketone
α-Naphthyl phenyl ketone
Phenyl 1-naphthyl ketone
α-Benzoylnaphthalene
1-Naphthophenone
(1-Naphthalenyl)phenyl methanone
NSC 6729
Identifiers:
SMILES:
O=C(c1ccccc1)c1cccc2ccccc12
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
Key Properties
Boiling Point
225 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
75.5 °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 | 232.28 g/mol | CAS Common Chemistry |
| 232.282 g/mol | RDKit | |
| 232.088815004 g/mol | RDKit | |
| Boiling Point | 225 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 73.82250000000003 | RDKit |
