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Phenol, 2-Methoxy-, 1-Benzoate
CAS: 531-37-3 | C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
531-37-3
Molecular Formula:
C14H12O3
Molecular Mass:
228.25 g/mol
Names and Synonyms:
Phenol, 2-Methoxy-, 1-Benzoate
Phenol, 2-methoxy-, 1-benzoate
Phenol, o-methoxy-, benzoate
Guaiacol benzoate
Phenol, 2-methoxy-, benzoate
o-Anisyl benzoate
Benzosol
Benzoylguaiacol
o-Methoxyphenyl benzoate
2-Methoxyphenyl benzoate
Benzcaine
Guaiacyl benzoate
Benzoguaiacol
NSC 3795
Identifiers:
SMILES:
COc1ccccc1OC(=O)c1ccccc1
InChI:
InChI=1S/C14H12O3/c1-16-12-9-5-6-10-13(12)17-14(15)11-7-3-2-4-8-11/h2-10H,1H3
Key Properties
Boiling Point
205 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
57.5 °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 | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999999 g/mol | RDKit | |
| 228.078644244 g/mol | RDKit | |
| Boiling Point | 205 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=CC1OC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c1-16-12-9-5-6-10-13(12)17-14(15)11-7-3-2-4-8-11/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZYQCDNLUPLXOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57.5 °C | CAS Common Chemistry |
| Name | Phenol, 2-methoxy-, 1-benzoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.9144000000000014 | RDKit |
| Molar Refractivity | 64.39450000000004 | RDKit |
