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Molecule
4-(Benzyloxy)Benzoic Acid
CAS: 1486-51-7 · C14H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1486-51-7
- Molecular Formula
- C14H12O3
- Molecular Mass
- 228.25 g/mol
Identifiers
CAS Registry Number
1486-51-7
SMILES
O=C(O)c1ccc(OCc2ccccc2)cc1
InChI Key
AQSCHALQLXXKKC-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
Names and Synonyms
- 4-(Benzyloxy)Benzoic Acid Systematic Name
- Benzoic acid, 4-(phenylmethoxy)- Synonym
- Benzoic acid, p-(benzyloxy)- Synonym
- 4-(Phenylmethoxy)benzoic acid Synonym
- p-(Benzyloxy)benzoic acid Synonym
- BRL 14280 Synonym
- 4-(Benzyloxy)benzoic acid Synonym
- NSC 16633 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.247 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=AQSCHALQLXXKKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | 4-(Benzyloxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.963800000000001 | RDKit |
| 2.9638 | RDKit | |
| Molar Refractivity | 64.17530000000002 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
