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Sodium P-Hydroxybenzoate
CAS: 114-63-6 | C7H6NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114-63-6
Molecular Formula:
C7H6NaO3
Molecular Mass:
161.11 g/mol
Names and Synonyms:
Sodium P-Hydroxybenzoate
Benzoic acid, 4-hydroxy-, sodium salt (1:1)
Benzoic acid, p-hydroxy-, monosodium salt
Benzoic acid, 4-hydroxy-, monosodium salt
Benzoic acid, p-hydroxy-, sodium salt
Sodium p-hydroxybenzoate
Sodium 4-hydroxybenzoate
p-Hydroxybenzoic acid sodium salt
Monosodium p-hydroxybenzoate
Monosodium 4-hydroxybenzoate
4-Hydroxybenzoic acid sodium salt
p-Hydroxybenzoic acid monosodium salt
Sodium paraben
Identifiers:
SMILES:
O=C(O)c1ccc(O)cc1.[Na]
InChI:
InChI=1S/C7H6O3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H,(H,9,10);
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 | 161.11 g/mol | CAS Common Chemistry |
| 161.112 g/mol | RDKit | |
| 161.021463332 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=UUJAFUUULNATAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium p-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.7095999999999998 | RDKit |
| Molar Refractivity | 40.82010000000001 | RDKit |
