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Molecule
4-Benzoylbenzoic Acid
CAS: 611-95-0 · C14H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 611-95-0
- Molecular Formula
- C14H10O3
- Molecular Mass
- 226.23 g/mol
Identifiers
CAS Registry Number
611-95-0
SMILES
O=C(O)c1ccc(C(=O)c2ccccc2)cc1
InChI Key
IFQUPKAISSPFTE-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17)
Names and Synonyms
- 4-Benzoylbenzoic Acid Systematic Name
- Benzoic acid, 4-benzoyl- Synonym
- Benzoic acid, p-benzoyl- Synonym
- 4-Benzoylbenzoic acid Synonym
- p-Benzoylbenzoic acid Synonym
- 4-Carboxybenzophenone Synonym
- Benzophenone-4-carboxylic acid Synonym
- p-Carboxybenzophenone Synonym
- NSC 37115 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.23100000000002 g/mol | RDKit | |
| 226.231 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=IFQUPKAISSPFTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C | CAS Common Chemistry |
| Name | 4-Benzoylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.615800000000001 | RDKit |
| 2.6158 | RDKit | |
| Molar Refractivity | 63.275800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 226.06299418 g/mol | RDKit |
| Boiling Point | 203-204 °C @ 1 Torr | CAS Common Chemistry |
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 = 226.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O3.
