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Molecule
Phenol, 2-Methoxy-, 1-Benzoate
CAS: 531-37-3 · C14H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 531-37-3
- Molecular Formula
- C14H12O3
- Molecular Mass
- 228.25 g/mol
Identifiers
CAS Registry Number
531-37-3
SMILES
COc1ccccc1OC(=O)c1ccccc1
InChI Key
IZYQCDNLUPLXOO-UHFFFAOYSA-N
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
Names and Synonyms
- Phenol, 2-Methoxy-, 1-Benzoate Synonym
- Phenol, 2-methoxy-, 1-benzoate Synonym
- Phenol, o-methoxy-, benzoate Synonym
- Guaiacol benzoate Synonym
- Phenol, 2-methoxy-, benzoate Synonym
- o-Anisyl benzoate Synonym
- Benzosol Synonym
- Benzoylguaiacol Synonym
- o-Methoxyphenyl benzoate Synonym
- 2-Methoxyphenyl benzoate Synonym
- Benzcaine Synonym
- Guaiacyl benzoate Synonym
- Benzoguaiacol Synonym
- NSC 3795 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999999 g/mol | RDKit | |
| 228.247 g/mol | RDKit | |
| 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 |
| 2.9144 | RDKit | |
| Molar Refractivity | 64.39450000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 228.078644244 g/mol | RDKit |
| Boiling Point | 205 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 228.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O3.
