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(T-4)-Bis[2-(Hydroxy-Κo)Benzoato-Κo]Magnesium
CAS: 18917-89-0 | C14H10MgO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18917-89-0
Molecular Formula:
C14H10MgO6
Molecular Mass:
298.53 g/mol
Names and Synonyms:
(T-4)-Bis[2-(Hydroxy-Κo)Benzoato-Κo]Magnesium
Magnesium, bis[2-(hydroxy-κO)benzoato-κO]-, (T-4)-
Magnesium, bis(salicylato)-
Magnesium salicylate
Magnesium, bis(2-hydroxybenzoato-O1,O2)-, (T-4)-
(T-4)-Bis[2-(hydroxy-κO)benzoato-κO]magnesium
Magan
Magnesium bis(salicylate)
Salicylic acid, magnesium salt (2:1)
Benzoic acid, 2-hydroxy-, magnesium salt (2:1)
Bis(salicylato)magnesium
Identifiers:
SMILES:
O=C(O)c1ccccc1O.O=C([O-])c1ccccc1[O-].[Mg+2]
InChI:
InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2
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 | 298.53 g/mol | CAS Common Chemistry |
| 298.533 g/mol | RDKit | |
| 298.03277974 g/mol | RDKit | |
| Canonical SMILES | O=C1[O-][Mg+2]2([O-]C(=O)C=3C=CC=CC3[OH]2)[OH]C=4C=CC=CC14 | CAS Common Chemistry |
| InChI | InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=MQHWFIOJQSCFNM-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | (T-4)-Bis[2-(hydroxy-κO)benzoato-κO]magnesium | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.72 Ų | RDKit |
| LogP | -0.16670000000000007 | RDKit |
| Molar Refractivity | 71.03860000000002 | RDKit |
