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Molecule
Sodium P-Chlorophenoxyacetate
CAS: 13730-98-8 · C8H7ClNaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13730-98-8
- Molecular Formula
- C8H7ClNaO3
- Molecular Mass
- 209.58 g/mol
Identifiers
CAS Registry Number
13730-98-8
SMILES
O=C(O)COc1ccc(Cl)cc1.[Na]
InChI Key
PEZJICHLRCIEOF-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3.Na/c9-6-1-3-7(4-2-6)12-5-8(10)11;/h1-4H,5H2,(H,10,11);
Names and Synonyms
- Sodium P-Chlorophenoxyacetate Synonym
- Acetic acid, 2-(4-chlorophenoxy)-, sodium salt (1:1) Synonym
- Acetic acid, (p-chlorophenoxy)-, sodium salt Synonym
- Acetic acid, (4-chlorophenoxy)-, sodium salt Synonym
- Parafen Synonym
- Sodium p-chlorophenoxyacetate Synonym
- p-Chlorophenoxyacetic acid sodium salt Synonym
- Sodium 4-chlorophenoxyacetate Synonym
- 4-CPA sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.58 g/mol | CAS Common Chemistry |
| 209.584 g/mol | RDKit | |
| 210.589 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)COC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3.Na/c9-6-1-3-7(4-2-6)12-5-8(10)11;/h1-4H,5H2,(H,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=PEZJICHLRCIEOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | Sodium p-chlorophenoxyacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.4226 | RDKit |
| Molar Refractivity | 50.33680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 208.99814104399996 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 209.58 g/mol. Edit any field — others recompute live.
