Back to Search
Molecule
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
Identifiers
CAS Registry Number
93-44-7
SMILES
O=C(Oc1ccc2ccccc2c1)c1ccccc1
InChI Key
DWJIJRSTYFPKGD-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Naphthalenol, 2-Benzoate Synonym
- 2-Naphthalenol, 2-benzoate Synonym
- 2-Naphthol, benzoate Synonym
- 2-Naphthalenol, benzoate Synonym
- Benzonaphthol Synonym
- 2-Benzoyloxynaphthalene Synonym
- β-Naphthyl benzoate Synonym
- 2-Naphthyl benzoate Synonym
- Betabenzon Synonym
- NSC 5537 Synonym
- Naphthalen-2-yl benzoate Synonym
- PPC 016 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.28 g/mol | CAS Common Chemistry |
| 248.281 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 |
| 4.059 | RDKit | |
| Molar Refractivity | 75.34850000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 248.28 g/mol. Edit any field — others recompute live.
