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Molecule
Phenyl 4-Hydroxybenzoate
CAS: 17696-62-7 · C13H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17696-62-7
- Molecular Formula
- C13H10O3
- Molecular Mass
- 214.22 g/mol
Identifiers
CAS Registry Number
17696-62-7
SMILES
O=C(Oc1ccccc1)c1ccc(O)cc1
InChI Key
GJLNWLVPAHNBQN-UHFFFAOYSA-N
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
Names and Synonyms
- Phenyl 4-Hydroxybenzoate Synonym
- Benzoic acid, 4-hydroxy-, phenyl ester Synonym
- Benzoic acid, p-hydroxy-, phenyl ester Synonym
- Phenyl p-hydroxybenzoate Synonym
- 4-(Phenoxycarbonyl)phenol Synonym
- p-Hydroxybenzoic acid phenyl ester Synonym
- Phenyl 4-hydroxybenzoate Synonym
- 4-Hydroxybenzoic acid phenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.22 g/mol | CAS Common Chemistry |
| 214.21999999999997 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 |
| 2.6114 | RDKit | |
| Molar Refractivity | 59.50730000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 214.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 214.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O3.
