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2-[2-(4-Chlorophenyl)Acetyl]Benzoic Acid
CAS: 53242-76-5 | C15H11ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53242-76-5
Molecular Formula:
C15H11ClO3
Molecular Mass:
274.70 g/mol
Names and Synonyms:
2-[2-(4-Chlorophenyl)Acetyl]Benzoic Acid
Benzoic acid, 2-[2-(4-chlorophenyl)acetyl]-
Benzoic acid, 2-[(4-chlorophenyl)acetyl]-
2-[2-(4-Chlorophenyl)acetyl]benzoic acid
2-(p-Chlorophenylacetyl)benzoic acid
2-((4-Chlorophenyl)acetyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1C(=O)Cc1ccc(Cl)cc1
InChI:
InChI=1S/C15H11ClO3/c16-11-7-5-10(6-8-11)9-14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)
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 | 274.70 g/mol | CAS Common Chemistry |
| 274.703 g/mol | RDKit | |
| 274.03967189200006 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)CC2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11ClO3/c16-11-7-5-10(6-8-11)9-14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=BDSINYHJZLINDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[2-(4-Chlorophenyl)acetyl]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 3.4636000000000022 | RDKit |
| Molar Refractivity | 72.88780000000003 | RDKit |
