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2-(4-Hydroxybenzoyl)Benzoic Acid
CAS: 85-57-4 | C14H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-57-4
Molecular Formula:
C14H10O4
Molecular Mass:
242.23 g/mol
Names and Synonyms:
2-(4-Hydroxybenzoyl)Benzoic Acid
Benzoic acid, 2-(4-hydroxybenzoyl)-
Benzoic acid, o-(p-hydroxybenzoyl)-
2-(4-Hydroxybenzoyl)benzoic acid
o-(p-Hydroxybenzoyl)benzoic acid
Phthalein acid
4′-Hydroxy-2-benzoylbenzoic acid
2-(4′-Hydroxybenzoyl)benzoic acid
NSC 122980
NSC 57609
Hibenzate
Identifiers:
SMILES:
O=C(O)c1ccccc1C(=O)c1ccc(O)cc1
InChI:
InChI=1S/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)
Key Properties
Melting Point
213 °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 | 242.23 g/mol | CAS Common Chemistry |
| 242.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=YGTUPRIZNBMOFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213 °C | CAS Common Chemistry |
| Name | 2-(4-Hydroxybenzoyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.3214000000000006 | RDKit |
| Molar Refractivity | 64.94060000000002 | RDKit |
