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Molecule
Sodium P-Hydroxybenzoate
CAS: 114-63-6 · C7H6NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114-63-6
- Molecular Formula
- C7H6NaO3
- Molecular Mass
- 161.11 g/mol
Identifiers
CAS Registry Number
114-63-6
SMILES
O=C(O)c1ccc(O)cc1.[Na]
InChI Key
UUJAFUUULNATAB-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H,(H,9,10);
Names and Synonyms
- Sodium P-Hydroxybenzoate Synonym
- Benzoic acid, 4-hydroxy-, sodium salt (1:1) Synonym
- Benzoic acid, p-hydroxy-, monosodium salt Synonym
- Benzoic acid, 4-hydroxy-, monosodium salt Synonym
- Benzoic acid, p-hydroxy-, sodium salt Synonym
- Sodium p-hydroxybenzoate Synonym
- Sodium 4-hydroxybenzoate Synonym
- p-Hydroxybenzoic acid sodium salt Synonym
- Monosodium p-hydroxybenzoate Synonym
- Monosodium 4-hydroxybenzoate Synonym
- 4-Hydroxybenzoic acid sodium salt Synonym
- p-Hydroxybenzoic acid monosodium salt Synonym
- Sodium paraben Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.11 g/mol | CAS Common Chemistry |
| 161.112 g/mol | RDKit | |
| 162.12 g/mol | chempirical lib | |
| 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 |
| 0.7096 | RDKit | |
| Molar Refractivity | 40.82010000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.021463332 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 |
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200 ppm
180
160
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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 = 161.11 g/mol. Edit any field — others recompute live.
