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Molecule
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
Identifiers
CAS Registry Number
28917-43-3
SMILES
O=C(O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChI Key
DHQIBPUGSWVDOH-UHFFFAOYSA-N
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)
Names and Synonyms
- 3,5-Bis(Phenylmethoxy)Benzoic Acid Systematic Name
- Benzoic acid, 3,5-bis(phenylmethoxy)- Synonym
- Benzoic acid, 3,5-bis(benzyloxy)- Synonym
- 3,5-Bis(phenylmethoxy)benzoic acid Synonym
- 3,5-Dibenzyloxybenzoic acid Synonym
- NSC 210283 Synonym
- 3,5-Benzyloxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.37 g/mol | CAS Common Chemistry |
| 334.37100000000004 g/mol | RDKit | |
| 334.371 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 |
| 55.76 Ų | RDKit | |
| LogP | 4.542800000000003 | RDKit |
| 4.5428 | RDKit | |
| Molar Refractivity | 94.94930000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 334.120509056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 334.37 g/mol. Edit any field — others recompute live.
