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Molecule
3-(4-Chlorobenzoyl)Propionic Acid
CAS: 3984-34-7 · C10H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3984-34-7
- Molecular Formula
- C10H9ClO3
- Molecular Mass
- 212.63 g/mol
Identifiers
CAS Registry Number
3984-34-7
SMILES
O=C(O)CCC(=O)c1ccc(Cl)cc1
InChI Key
AHVASTJJVAYFPY-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
Names and Synonyms
- 3-(4-Chlorobenzoyl)Propionic Acid Synonym
- Benzenebutanoic acid, 4-chloro-γ-oxo- Synonym
- Propionic acid, 3-(p-chlorobenzoyl)- Synonym
- 4-Chloro-γ-oxobenzenebutanoic acid Synonym
- 3-(p-Chlorobenzoyl)propionic acid Synonym
- β-(p-Chlorobenzoyl)propionic acid Synonym
- β-(4-Chlorobenzoyl)propionic acid Synonym
- 3-(4-Chlorobenzoyl)propionic acid Synonym
- 4-Oxo-4-(4-chlorophenyl)butanoic acid Synonym
- 4-(4-Chlorophenyl)-4-oxobutyric acid Synonym
- β-(4-Chlorophenyl)propionic acid Synonym
- NSC 5137 Synonym
- 4-(4-Chlorophenyl)-4-oxobutanoic acid Synonym
- 3-(4-Chlorobenzoyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.63 g/mol | CAS Common Chemistry |
| 212.632 g/mol | RDKit | |
| 212.629 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCC(=O)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=AHVASTJJVAYFPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | 3-(4-Chlorobenzoyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.387500000000001 | RDKit |
| 2.3875 | RDKit | |
| Molar Refractivity | 52.652300000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 212.024021828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 212.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9ClO3.
