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Molecule
2-[(6-Hydroxy[1,1′-Biphenyl]-3-Yl)Carbonyl]Benzoic Acid
CAS: 84627-04-3 · C20H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84627-04-3
- Molecular Formula
- C20H14O4
- Molecular Mass
- 318.33 g/mol
Identifiers
CAS Registry Number
84627-04-3
SMILES
O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1
InChI Key
PKHPZNKXOBWFCX-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[(6-Hydroxy[1,1′-Biphenyl]-3-Yl)Carbonyl]Benzoic Acid Systematic Name
- Benzoic acid, 2-[(6-hydroxy[1,1′-biphenyl]-3-yl)carbonyl]- Synonym
- Benzoic acid, o-[(6-hydroxy-3-biphenylyl)carbonyl]- Synonym
- 2-[(6-Hydroxy[1,1′-biphenyl]-3-yl)carbonyl]benzoic acid Synonym
- Fendizoic acid Synonym
- 2-(3′-Phenyl-4′-hydroxybenzoyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.33 g/mol | CAS Common Chemistry |
| 318.328 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 |
| 3.9884 | RDKit | |
| Molar Refractivity | 90.37660000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 318.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 318.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H14O4.
