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Molecule
2-(4-Hydroxybenzoyl)Benzoic Acid
CAS: 85-57-4 · C14H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-57-4
- Molecular Formula
- C14H10O4
- Molecular Mass
- 242.23 g/mol
Identifiers
CAS Registry Number
85-57-4
SMILES
O=C(O)c1ccccc1C(=O)c1ccc(O)cc1
InChI Key
YGTUPRIZNBMOFV-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-(4-Hydroxybenzoyl)Benzoic Acid Systematic Name
- Benzoic acid, 2-(4-hydroxybenzoyl)- Synonym
- Benzoic acid, o-(p-hydroxybenzoyl)- Synonym
- 2-(4-Hydroxybenzoyl)benzoic acid Synonym
- o-(p-Hydroxybenzoyl)benzoic acid Synonym
- Phthalein acid Synonym
- 4′-Hydroxy-2-benzoylbenzoic acid Synonym
- 2-(4′-Hydroxybenzoyl)benzoic acid Synonym
- NSC 122980 Synonym
- NSC 57609 Synonym
- Hibenzate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.23 g/mol | CAS Common Chemistry |
| 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 |
| 2.3214 | RDKit | |
| Molar Refractivity | 64.94060000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 242.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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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.
External Resources
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MW = 242.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O4.
