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2-Naphthalenol, 2-Benzoate
CAS: 93-44-7 | C17H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-44-7
Molecular Formula:
C17H12O2
Molecular Mass:
248.28 g/mol
Names and Synonyms:
2-Naphthalenol, 2-Benzoate
2-Naphthalenol, 2-benzoate
2-Naphthol, benzoate
2-Naphthalenol, benzoate
Benzonaphthol
2-Benzoyloxynaphthalene
β-Naphthyl benzoate
2-Naphthyl benzoate
Betabenzon
NSC 5537
Naphthalen-2-yl benzoate
PPC 016
Identifiers:
SMILES:
O=C(Oc1ccc2ccccc2c1)c1ccccc1
InChI:
InChI=1S/C17H12O2/c18-17(14-7-2-1-3-8-14)19-16-11-10-13-6-4-5-9-15(13)12-16/h1-12H
Key Properties
Melting Point
107 °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 | 248.28 g/mol | CAS Common Chemistry |
| 248.281 g/mol | RDKit | |
| 248.083729624 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=2C=CC=CC2C1)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H12O2/c18-17(14-7-2-1-3-8-14)19-16-11-10-13-6-4-5-9-15(13)12-16/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=DWJIJRSTYFPKGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 2-Naphthalenol, 2-benzoate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.059000000000002 | RDKit |
| Molar Refractivity | 75.34850000000004 | RDKit |
