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Molecule
3-Benzyloxy-4-Methoxybenzoic Acid
CAS: 58452-00-9 · C15H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58452-00-9
- Molecular Formula
- C15H14O4
- Molecular Mass
- 258.27 g/mol
Identifiers
CAS Registry Number
58452-00-9
SMILES
COc1ccc(C(=O)O)cc1OCc1ccccc1
InChI Key
YPDXIGBSOBESNI-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
Names and Synonyms
- 3-Benzyloxy-4-Methoxybenzoic Acid Systematic Name
- Benzoic acid, 4-methoxy-3-(phenylmethoxy)- Synonym
- Benzoic acid, 3-(benzyloxy)-4-methoxy- Synonym
- 4-Methoxy-3-(phenylmethoxy)benzoic acid Synonym
- 3-Benzyloxy-4-methoxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.27 g/mol | CAS Common Chemistry |
| 258.27299999999997 g/mol | RDKit | |
| 258.273 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OC)C(OCC=2C=CC=CC2)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YPDXIGBSOBESNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Benzyloxy-4-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 2.9724000000000013 | RDKit |
| 2.9724 | RDKit | |
| Molar Refractivity | 70.72730000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 258.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 258.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O4.
