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2-Benzoylbenzoic Acid
CAS: 85-52-9 | C14H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-52-9
Molecular Formula:
C14H10O3
Molecular Mass:
226.23 g/mol
Names and Synonyms:
2-Benzoylbenzoic Acid
Benzoic acid, 2-benzoyl-
Benzoic acid, o-benzoyl-
2-Benzoylbenzoic acid
o-Benzoylbenzoic acid
Benzophenone-2-carboxylic acid
2-Carboxybenzophenone
2-Benzoquinonecarboxylic acid
Benzophenone-2-carbonic acid
o-Carboxybenzophenone
SKP 10A
Ortho-benzoylbenzoic acid
NSC 6646
SKP 10AT
Identifiers:
SMILES:
O=C(O)c1ccccc1C(=O)c1ccccc1
InChI:
InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)
Key Properties
Melting Point
127-129 °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 | 226.23 g/mol | CAS Common Chemistry |
| 226.231 g/mol | RDKit | |
| 226.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=FGTYTUFKXYPTML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-129 °C | CAS Common Chemistry |
| Name | 2-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 |
| Molar Refractivity | 63.275800000000025 | RDKit |
