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Molecule
Sodium Pentachlorophenolate
CAS: 131-52-2 · C6HCl5NaO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131-52-2
- Molecular Formula
- C6HCl5NaO
- Molecular Mass
- 289.33 g/mol
Identifiers
CAS Registry Number
131-52-2
SMILES
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Na]
InChI Key
LOPOPQQQPNEPQF-UHFFFAOYSA-N
InChI
InChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;
Names and Synonyms
- Sodium Pentachlorophenolate Common Name
- Phenol, 2,3,4,5,6-pentachloro-, sodium salt (1:1) Synonym
- Phenol, pentachloro-, sodium salt Synonym
- Phenol, pentachloro-, sodium deriv. Synonym
- PCP-Sodium Synonym
- Pentachlorophenate sodium Synonym
- Pentachlorophenoxy sodium Synonym
- Sodium PCP Synonym
- Sodium pentachlorophenate Synonym
- Sodium pentachlorophenol Synonym
- Sodium pentachlorophenolate Synonym
- Sodium pentachlorophenoxide Synonym
- Pentachlorophenol sodium salt Synonym
- Dowicide G Synonym
- PCP sodium salt Synonym
- Mystox D Synonym
- Sapco 25 Synonym
- Santobrite Synonym
- PKhFN Synonym
- GR 48-32S Synonym
- GR 48-11PS Synonym
- NAPCP Synonym
- Witophen N Synonym
- Preventol PN Synonym
- Pentanot 25 Synonym
- CL 208 Synonym
- PCP-Na Synonym
- Biocel WD Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.33 g/mol | CAS Common Chemistry |
| 289.328 g/mol | RDKit | |
| 290.321 g/mol | chempirical lib | |
| Canonical SMILES | [Na].ClC=1C(Cl)=C(Cl)C(O)=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H; | CAS Common Chemistry |
| InChI Key | InChIKey=LOPOPQQQPNEPQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Sodium pentachlorophenolate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.2784 | RDKit |
| 3.94 | chempirical lib | |
| Molar Refractivity | 58.91080000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 286.836772332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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 = 289.33 g/mol. Edit any field — others recompute live.
