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1,3-Benzenediol, 1,3-Dibenzoate
CAS: 94-01-9 | C20H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-01-9
Molecular Formula:
C20H14O4
Molecular Mass:
318.33 g/mol
Names and Synonyms:
1,3-Benzenediol, 1,3-Dibenzoate
1,3-Benzenediol, 1,3-dibenzoate
Resorcinol, dibenzoate
1,3-Benzenediol, dibenzoate
1,3-Bis(benzoyloxy)benzene
1,3-Dibenzoyloxybenzene
NSC 33405
NSC 4906
1,3-Phenylene dibenzoate
Identifiers:
SMILES:
O=C(Oc1cccc(OC(=O)c2ccccc2)c1)c1ccccc1
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
Key Properties
Melting Point
117 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 318.33 g/mol | CAS Common Chemistry |
| 318.328 g/mol | RDKit | |
| 318.089208928 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 |
| Molar Refractivity | 89.24300000000002 | RDKit |
