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Sodium Pentachlorophenolate
CAS: 131-52-2 | C6HCl5NaO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131-52-2
Molecular Formula:
C6HCl5NaO
Molecular Mass:
289.33 g/mol
Names and Synonyms:
Sodium Pentachlorophenolate
Phenol, 2,3,4,5,6-pentachloro-, sodium salt (1:1)
Phenol, pentachloro-, sodium salt
Phenol, pentachloro-, sodium deriv.
PCP-Sodium
Pentachlorophenate sodium
Pentachlorophenoxy sodium
Sodium PCP
Sodium pentachlorophenate
Sodium pentachlorophenol
Sodium pentachlorophenolate
Sodium pentachlorophenoxide
Pentachlorophenol sodium salt
Dowicide G
PCP sodium salt
Mystox D
Sapco 25
Santobrite
PKhFN
GR 48-32S
GR 48-11PS
NAPCP
Witophen N
Preventol PN
Pentanot 25
CL 208
PCP-Na
Biocel WD
Identifiers:
SMILES:
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Na]
InChI:
InChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;
Key Properties
Melting Point
145-146 °C @ Solvent: Methanol
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 | 289.33 g/mol | CAS Common Chemistry |
| 289.328 g/mol | RDKit | |
| 286.836772332 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 58.91080000000001 | RDKit |
