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3-(4-Chlorophenyl)Pentanedioic Acid
CAS: 35271-74-0 | C11H11ClO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35271-74-0
Molecular Formula:
C11H11ClO4
Molecular Mass:
242.66 g/mol
Names and Synonyms:
3-(4-Chlorophenyl)Pentanedioic Acid
Pentanedioic acid, 3-(4-chlorophenyl)-
Glutaric acid, 3-(p-chlorophenyl)-
3-(4-Chlorophenyl)pentanedioic acid
β-(p-Chlorophenyl)glutaric acid
3-(4-Chlorophenyl)glutaric acid
Identifiers:
SMILES:
O=C(O)CC(CC(=O)O)c1ccc(Cl)cc1
InChI:
InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
Key Properties
Melting Point
166-168 °C @ Solvent: Water
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 | 242.66 g/mol | CAS Common Chemistry |
| 242.65800000000002 g/mol | RDKit | |
| 242.034586512 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C1=CC=C(Cl)C=C1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=URXVLIVRJJNJII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-168 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3-(4-Chlorophenyl)pentanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.373 | RDKit |
| Molar Refractivity | 58.69860000000003 | RDKit |
