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Phenyl 4-Hydroxybenzoate
CAS: 17696-62-7 | C13H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17696-62-7
Molecular Formula:
C13H10O3
Molecular Mass:
214.22 g/mol
Names and Synonyms:
Phenyl 4-Hydroxybenzoate
Benzoic acid, 4-hydroxy-, phenyl ester
Benzoic acid, p-hydroxy-, phenyl ester
Phenyl p-hydroxybenzoate
4-(Phenoxycarbonyl)phenol
p-Hydroxybenzoic acid phenyl ester
Phenyl 4-hydroxybenzoate
4-Hydroxybenzoic acid phenyl ester
Identifiers:
SMILES:
O=C(Oc1ccccc1)c1ccc(O)cc1
InChI:
InChI=1S/C13H10O3/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9,14H
Key Properties
Melting Point
170-174 °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 | 214.22 g/mol | CAS Common Chemistry |
| 214.21999999999997 g/mol | RDKit | |
| 214.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O3/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9,14H | CAS Common Chemistry |
| InChI Key | InChIKey=GJLNWLVPAHNBQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-174 °C | CAS Common Chemistry |
| Name | Phenyl 4-hydroxybenzoate | 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 |
