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Molecule
1,3-Benzenediol, 1,3-Dibenzoate
CAS: 94-01-9 · C20H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-01-9
- Molecular Formula
- C20H14O4
- Molecular Mass
- 318.33 g/mol
Identifiers
CAS Registry Number
94-01-9
SMILES
O=C(Oc1cccc(OC(=O)c2ccccc2)c1)c1ccccc1
InChI Key
SUQGLJRNDJRARS-UHFFFAOYSA-N
InChI
InChI=1S/C20H14O4/c21-19(15-8-3-1-4-9-15)23-17-12-7-13-18(14-17)24-20(22)16-10-5-2-6-11-16/h1-14H
Names and Synonyms
- 1,3-Benzenediol, 1,3-Dibenzoate Synonym
- 1,3-Benzenediol, 1,3-dibenzoate Synonym
- Resorcinol, dibenzoate Synonym
- 1,3-Benzenediol, dibenzoate Synonym
- 1,3-Bis(benzoyloxy)benzene Synonym
- 1,3-Dibenzoyloxybenzene Synonym
- NSC 33405 Synonym
- NSC 4906 Synonym
- 1,3-Phenylene dibenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.33 g/mol | CAS Common Chemistry |
| 318.328 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=CC(OC(=O)C=2C=CC=CC2)=C1)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O4/c21-19(15-8-3-1-4-9-15)23-17-12-7-13-18(14-17)24-20(22)16-10-5-2-6-11-16/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=SUQGLJRNDJRARS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | 1,3-Benzenediol, 1,3-dibenzoate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 4.125000000000003 | RDKit |
| 4.125 | RDKit | |
| Molar Refractivity | 89.24300000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 318.089208928 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 = 318.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H14O4.
