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1,4-Benzenediol, 1-Benzoate
CAS: 2444-19-1 | C13H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2444-19-1
Molecular Formula:
C13H10O3
Molecular Mass:
214.22 g/mol
Names and Synonyms:
1,4-Benzenediol, 1-Benzoate
1,4-Benzenediol, 1-benzoate
Hydroquinone, monobenzoate
1,4-Benzenediol, monobenzoate
Hydroquinone, benzoate
Hydroquinone, benzoate (mono-)
p-Hydroxyphenyl benzoate
4-(Benzoyloxy)phenol
4-Hydroxyphenyl benzoate
NSC 48470
p-Hydroquinone monobenzoate
Identifiers:
SMILES:
O=C(Oc1ccc(O)cc1)c1ccccc1
InChI:
InChI=1S/C13H10O3/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9,14H
Key Properties
Melting Point
163-164 °C @ Solvent: Water
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 | 214.22 g/mol | CAS Common Chemistry |
| 214.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(O)C=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O3/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9,14H | CAS Common Chemistry |
| InChI Key | InChIKey=JFAXJRJMFOACBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 1,4-Benzenediol, 1-benzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.6114000000000006 | RDKit |
| Molar Refractivity | 59.50730000000003 | RDKit |
