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3,5-Bis(Phenylmethoxy)Benzoic Acid
CAS: 28917-43-3 | C21H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28917-43-3
Molecular Formula:
C21H18O4
Molecular Mass:
334.37 g/mol
Names and Synonyms:
3,5-Bis(Phenylmethoxy)Benzoic Acid
Benzoic acid, 3,5-bis(phenylmethoxy)-
Benzoic acid, 3,5-bis(benzyloxy)-
3,5-Bis(phenylmethoxy)benzoic acid
3,5-Dibenzyloxybenzoic acid
NSC 210283
3,5-Benzyloxybenzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChI:
InChI=1S/C21H18O4/c22-21(23)18-11-19(24-14-16-7-3-1-4-8-16)13-20(12-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23)
Key Properties
Melting Point
209-211 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.37 g/mol | CAS Common Chemistry |
| 334.37100000000004 g/mol | RDKit | |
| 334.120509056 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(OCC=2C=CC=CC2)C=C(OCC=3C=CC=CC3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O4/c22-21(23)18-11-19(24-14-16-7-3-1-4-8-16)13-20(12-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=DHQIBPUGSWVDOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-211 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3,5-Bis(phenylmethoxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 4.542800000000003 | RDKit |
| Molar Refractivity | 94.94930000000004 | RDKit |
