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3-Benzoylbenzeneacetic Acid
CAS: 22071-22-3 | C15H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22071-22-3
Molecular Formula:
C15H12O3
Molecular Mass:
240.26 g/mol
Names and Synonyms:
3-Benzoylbenzeneacetic Acid
Benzeneacetic acid, 3-benzoyl-
3-Benzoylbenzeneacetic acid
RU 4462
(3-Benzoylphenyl)acetic acid
m-Benzoylphenylacetic acid
2-(3-Benzoylphenyl)acetic acid
Acetic acid, (m-benzoylphenyl)-
Identifiers:
SMILES:
O=C(O)Cc1cccc(C(=O)c2ccccc2)c1
InChI:
InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)
Key Properties
Melting Point
112-113 °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 | 240.26 g/mol | CAS Common Chemistry |
| 240.258 g/mol | RDKit | |
| 240.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=C(C1)C(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=ALDSXDRDRWDASQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | 3-Benzoylbenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.5447000000000006 | RDKit |
| Molar Refractivity | 67.65630000000003 | RDKit |
