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2-[(6-Hydroxy[1,1′-Biphenyl]-3-Yl)Carbonyl]Benzoic Acid
CAS: 84627-04-3 | C20H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84627-04-3
Molecular Formula:
C20H14O4
Molecular Mass:
318.33 g/mol
Names and Synonyms:
2-[(6-Hydroxy[1,1′-Biphenyl]-3-Yl)Carbonyl]Benzoic Acid
Benzoic acid, 2-[(6-hydroxy[1,1′-biphenyl]-3-yl)carbonyl]-
Benzoic acid, o-[(6-hydroxy-3-biphenylyl)carbonyl]-
2-[(6-Hydroxy[1,1′-biphenyl]-3-yl)carbonyl]benzoic acid
Fendizoic acid
2-(3′-Phenyl-4′-hydroxybenzoyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1
InChI:
InChI=1S/C20H14O4/c21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-12,21H,(H,23,24)
Key Properties
Melting Point
260-265 °C (decomp) @ Solvent: Ethanol
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
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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(O)C=1C=CC=CC1C(=O)C=2C=CC(O)=C(C2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O4/c21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-12,21H,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=PKHPZNKXOBWFCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260-265 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-[(6-Hydroxy[1,1′-biphenyl]-3-yl)carbonyl]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.988400000000002 | RDKit |
| Molar Refractivity | 90.37660000000001 | RDKit |
