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Molecule
4,4′-Oxybis[Benzoic Acid]
CAS: 2215-89-6 · C14H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2215-89-6
- Molecular Formula
- C14H10O5
- Molecular Mass
- 258.23 g/mol
Identifiers
CAS Registry Number
2215-89-6
SMILES
O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChI Key
WVDRSXGPQWNUBN-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)
Names and Synonyms
- 4,4′-Oxybis[Benzoic Acid] Systematic Name
- Benzoic acid, 4,4′-oxybis- Synonym
- Benzoic acid, 4,4′-oxydi- Synonym
- Benzoic acid, p,p′-oxydi- Synonym
- Benzoic acid, p,p′-oxybis- Synonym
- 4,4′-Oxybis[benzoic acid] Synonym
- 4,4′-Dicarboxydiphenyl oxide Synonym
- 4,4′-Oxydibenzoic acid Synonym
- 4,4′-Dicarboxydiphenyl ether Synonym
- 4-(4-Carboxyphenoxy)benzoic acid Synonym
- 4,4′-Oxydiphenylenedicarboxylic acid Synonym
- Diphenyl ether-4,4′-dicarboxylic acid Synonym
- BAS 85763 Synonym
- NSC 39046 Synonym
- 4,4′-Biphenyl ether dicarboxylic acid Synonym
- Di(4-carboxyphenyl) ether Synonym
- 4,4′-Dicarboxy biphenyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.23 g/mol | CAS Common Chemistry |
| 258.229 g/mol | RDKit | |
| Boiling Point | 256-259 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(OC2=CC=C(C=C2)C(=O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=WVDRSXGPQWNUBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >285 °C | CAS Common Chemistry |
| Name | 4,4′-Oxybis[benzoic acid] | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 2.875300000000001 | RDKit |
| 2.8753 | RDKit | |
| Molar Refractivity | 66.87660000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 258.05282342000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 258.23 g/mol. Edit any field — others recompute live.
