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4-Benzoylbenzoic Acid
CAS: 611-95-0 | C14H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-95-0
Molecular Formula:
C14H10O3
Molecular Mass:
226.23 g/mol
Names and Synonyms:
4-Benzoylbenzoic Acid
Benzoic acid, 4-benzoyl-
Benzoic acid, p-benzoyl-
4-Benzoylbenzoic acid
p-Benzoylbenzoic acid
4-Carboxybenzophenone
Benzophenone-4-carboxylic acid
p-Carboxybenzophenone
NSC 37115
Identifiers:
SMILES:
O=C(O)c1ccc(C(=O)c2ccccc2)cc1
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)
Key Properties
Boiling Point
203-204 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
199 °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 |
| 226.23100000000002 g/mol | RDKit | |
| 226.06299418 g/mol | RDKit | |
| Boiling Point | 203-204 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 63.275800000000025 | RDKit |
