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Molecule
3-(4-Chlorophenyl)Pentanedioic Acid
CAS: 35271-74-0 · C11H11ClO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35271-74-0
- Molecular Formula
- C11H11ClO4
- Molecular Mass
- 242.66 g/mol
Identifiers
CAS Registry Number
35271-74-0
SMILES
O=C(O)CC(CC(=O)O)c1ccc(Cl)cc1
InChI Key
URXVLIVRJJNJII-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-(4-Chlorophenyl)Pentanedioic Acid Synonym
- Pentanedioic acid, 3-(4-chlorophenyl)- Synonym
- Glutaric acid, 3-(p-chlorophenyl)- Synonym
- 3-(4-Chlorophenyl)pentanedioic acid Synonym
- β-(p-Chlorophenyl)glutaric acid Synonym
- 3-(4-Chlorophenyl)glutaric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.66 g/mol | CAS Common Chemistry |
| 242.65800000000002 g/mol | RDKit | |
| 242.658 g/mol | RDKit | |
| 242.655 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 242.034586512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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 = 242.66 g/mol. Edit any field — others recompute live.
