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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
Names and Synonyms:
3-(4-Chlorobenzoyl)Propionic Acid
Benzenebutanoic acid, 4-chloro-γ-oxo-
Propionic acid, 3-(p-chlorobenzoyl)-
4-Chloro-γ-oxobenzenebutanoic acid
3-(p-Chlorobenzoyl)propionic acid
β-(p-Chlorobenzoyl)propionic acid
β-(4-Chlorobenzoyl)propionic acid
3-(4-Chlorobenzoyl)propionic acid
4-Oxo-4-(4-chlorophenyl)butanoic acid
4-(4-Chlorophenyl)-4-oxobutyric acid
β-(4-Chlorophenyl)propionic acid
NSC 5137
4-(4-Chlorophenyl)-4-oxobutanoic acid
3-(4-Chlorobenzoyl)propanoic acid
Identifiers:
SMILES:
O=C(O)CCC(=O)c1ccc(Cl)cc1
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)
Key Properties
Melting Point
131 °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 | 212.63 g/mol | CAS Common Chemistry |
| 212.632 g/mol | RDKit | |
| 212.024021828 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 52.652300000000025 | RDKit |
