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Sodium Gentisate
CAS: 4955-90-2 | C7H6NaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4955-90-2
Molecular Formula:
C7H6NaO4
Molecular Mass:
177.11 g/mol
Names and Synonyms:
Sodium Gentisate
Benzoic acid, 2,5-dihydroxy-, sodium salt (1:1)
Gentisic acid, monosodium salt
Benzoic acid, 2,5-dihydroxy-, monosodium salt
Casate Sodium
Gensalate Sodium
Gentasol
Gentisan
Gentisate sodium
5-Hydroxysalicylate sodium
Sodium 2,5-dihydroxybenzoate
Sodium-Gent
Sodium gentisate
Gentisod
Legential
Casate
Gabail
Nagent
Gentalpin
Nagentis
Gentidol
Gentinatre
Gentisinic acid sodium salt
Gentisic acid sodium salt
Gentisine UCB
2,5-Dihydroxybenzoic acid sodium
Identifiers:
SMILES:
O=C(O)c1cc(O)ccc1O.[Na]
InChI:
InChI=1S/C7H6O4.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3,8-9H,(H,10,11);
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 | 177.11 g/mol | CAS Common Chemistry |
| 177.111 g/mol | RDKit | |
| 177.016377952 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 42.48490000000001 | RDKit |
