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Molecule
2-[2-(4-Chlorophenyl)Acetyl]Benzoic Acid
CAS: 53242-76-5 · C15H11ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53242-76-5
- Molecular Formula
- C15H11ClO3
- Molecular Mass
- 274.70 g/mol
Identifiers
CAS Registry Number
53242-76-5
SMILES
O=C(O)c1ccccc1C(=O)Cc1ccc(Cl)cc1
InChI Key
BDSINYHJZLINDJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[2-(4-Chlorophenyl)Acetyl]Benzoic Acid Synonym
- Benzoic acid, 2-[2-(4-chlorophenyl)acetyl]- Synonym
- Benzoic acid, 2-[(4-chlorophenyl)acetyl]- Synonym
- 2-[2-(4-Chlorophenyl)acetyl]benzoic acid Synonym
- 2-(p-Chlorophenylacetyl)benzoic acid Synonym
- 2-((4-Chlorophenyl)acetyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.70 g/mol | CAS Common Chemistry |
| 274.703 g/mol | RDKit | |
| 274.7 g/mol | chempirical lib | |
| 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 |
| 3.4636 | RDKit | |
| Molar Refractivity | 72.88780000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 274.03967189200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 274.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H11ClO3.
