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2-(4-Methylbenzoyl)Benzoic Acid
CAS: 85-55-2 | C15H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-55-2
Molecular Formula:
C15H12O3
Molecular Mass:
240.26 g/mol
Names and Synonyms:
2-(4-Methylbenzoyl)Benzoic Acid
Benzoic acid, 2-(4-methylbenzoyl)-
Benzoic acid, o-(p-toluoyl)-
2-(4-Methylbenzoyl)benzoic acid
4′-Methylbenzophenone-2-carboxylic acid
o-(p-Toluoyl)benzoic acid
2-(p-Toluoyl)benzoic acid
4-Methylbenzophenone-2′-carboxylic acid
4′-Methyl-2-benzoylbenzoic acid
2-(4′-Methylbenzoyl)benzoic acid
NSC 11224
Identifiers:
SMILES:
Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChI:
InChI=1S/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)
Key Properties
Melting Point
146 °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)C=1C=CC=CC1C(=O)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=ICQOWIXIHDDXDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | 2-(4-Methylbenzoyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 2.924220000000001 | RDKit |
| Molar Refractivity | 68.01280000000003 | RDKit |
