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Molecule
Sodium Gentisate
CAS: 4955-90-2 · C7H6NaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4955-90-2
- Molecular Formula
- C7H6NaO4
- Molecular Mass
- 177.11 g/mol
Identifiers
CAS Registry Number
4955-90-2
SMILES
O=C(O)c1cc(O)ccc1O.[Na]
InChI Key
MQRZBXFDUSHBHI-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3,8-9H,(H,10,11);
Names and Synonyms
- Sodium Gentisate Common Name
- Benzoic acid, 2,5-dihydroxy-, sodium salt (1:1) Synonym
- Gentisic acid, monosodium salt Synonym
- Benzoic acid, 2,5-dihydroxy-, monosodium salt Synonym
- Casate Sodium Synonym
- Gensalate Sodium Synonym
- Gentasol Synonym
- Gentisan Synonym
- Gentisate sodium Synonym
- 5-Hydroxysalicylate sodium Synonym
- Sodium 2,5-dihydroxybenzoate Synonym
- Sodium-Gent Synonym
- Sodium gentisate Synonym
- Gentisod Synonym
- Legential Synonym
- Casate Synonym
- Gabail Synonym
- Nagent Synonym
- Gentalpin Synonym
- Nagentis Synonym
- Gentidol Synonym
- Gentinatre Synonym
- Gentisinic acid sodium salt Synonym
- Gentisic acid sodium salt Synonym
- Gentisine UCB Synonym
- 2,5-Dihydroxybenzoic acid sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.11 g/mol | CAS Common Chemistry |
| 177.111 g/mol | RDKit | |
| 178.119 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=CC(O)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O4.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3,8-9H,(H,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=MQRZBXFDUSHBHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium gentisate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 0.41519999999999985 | RDKit |
| 0.4152 | RDKit | |
| Molar Refractivity | 42.48490000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.016377952 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
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100
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40
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 = 177.11 g/mol. Edit any field — others recompute live.
