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2-Benzoylnaphthalene
CAS: 644-13-3 | C17H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
644-13-3
Molecular Formula:
C17H12O
Molecular Mass:
232.28 g/mol
Names and Synonyms:
2-Benzoylnaphthalene
Methanone, 2-naphthalenylphenyl-
Ketone, 2-naphthyl phenyl
2-Naphthalenylphenylmethanone
2-Benzoylnaphthalene
2-Naphthyl phenyl ketone
2-Benzonaphthone
β-Benzoylnaphthalene
Phenyl 2-naphthyl ketone
β-Naphthyl phenyl ketone
NSC 5190
Identifiers:
SMILES:
O=C(c1ccccc1)c1ccc2ccccc2c1
InChI:
InChI=1S/C17H12O/c18-17(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)12-16/h1-12H
Key Properties
Boiling Point
398 °C @ Press: 154 Torr
CAS Common Chemistry
Melting Point
82 °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 | 398 °C @ Press: 154 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C=CC=3C=CC=CC3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H12O/c18-17(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)12-16/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=SJNXJRVDSTZUFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 2-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 |
