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2-(4-Methoxybenzoyl)Benzoic Acid
CAS: 1151-15-1 | C15H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1151-15-1
Molecular Formula:
C15H12O4
Molecular Mass:
256.26 g/mol
Names and Synonyms:
2-(4-Methoxybenzoyl)Benzoic Acid
Benzoic acid, 2-(4-methoxybenzoyl)-
Benzoic acid, o-(p-anisoyl)-
2-(4-Methoxybenzoyl)benzoic acid
o-(p-Anisoyl)benzoic acid
o-(4-Methoxybenzoyl)benzoic acid
S 23/46
4′-Methoxy-2-benzoylbenzoic acid
NSC 28925
2-(4-Methoxybenzoyl)benzenecarboxylic acid
Identifiers:
SMILES:
COc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChI:
InChI=1S/C15H12O4/c1-19-11-8-6-10(7-9-11)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 | 256.26 g/mol | CAS Common Chemistry |
| 256.257 g/mol | RDKit | |
| 256.073558864 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O4/c1-19-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UIUCGMLLTRXRBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | 2-(4-Methoxybenzoyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 2.6244000000000005 | RDKit |
| Molar Refractivity | 69.82780000000002 | RDKit |
