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Molecule
Magnesium, Bis[2-(Hydroxy-Κo)Benzoato-Κo]-, Hydrate (1:4), (T-4)-
CAS: 18917-95-8 · C14H18MgO10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18917-95-8
- Molecular Formula
- C14H18MgO10
- Molecular Mass
- 370.59 g/mol
Identifiers
CAS Registry Number
18917-95-8
SMILES
O.O.O.O.O=C(O)c1ccccc1O.O=C([O-])c1ccccc1[O-].[Mg+2]
InChI Key
NBQBEWAYWAMLJJ-UHFFFAOYSA-L
InChI
InChI=1S/2C7H6O3.Mg.4H2O/c2*8-6-4-2-1-3-5(6)7(9)10;;;;;/h2*1-4,8H,(H,9,10);;4*1H2/q;;+2;;;;/p-2
Names and Synonyms
- Magnesium, Bis[2-(Hydroxy-Κo)Benzoato-Κo]-, Hydrate (1:4), (T-4)- Systematic Name
- Magnesium, bis[2-(hydroxy-κO)benzoato-κO]-, hydrate (1:4), (T-4)- Synonym
- Magnesium, bis(salicylato)-, tetrahydrate Synonym
- Magnesium, bis(2-hydroxybenzoato-O1,O2)-, tetrahydrate, (T-4)- Synonym
- Magnesium, bis[2-(hydroxy-κO)benzoato-κO]-, tetrahydrate, (T-4)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.59 g/mol | CAS Common Chemistry |
| 370.5930000000001 g/mol | RDKit | |
| 370.593 g/mol | RDKit | |
| 374.625 g/mol | chempirical lib | |
| Canonical SMILES | O=C1[O-][Mg+2]2([O-]C(=O)C=3C=CC=CC3[OH]2)[OH]C=4C=CC=CC14.O | CAS Common Chemistry |
| InChI | InChI=1S/2C7H6O3.Mg.4H2O/c2*8-6-4-2-1-3-5(6)7(9)10;;;;;/h2*1-4,8H,(H,9,10);;4*1H2/q;;+2;;;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=NBQBEWAYWAMLJJ-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Magnesium, bis[2-(hydroxy-κO)benzoato-κO]-, hydrate (1:4), (T-4)- | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 246.71999999999997 Ų | RDKit |
| 246.72 Ų | RDKit | |
| LogP | -3.4654999999999987 | RDKit |
| -3.4655 | RDKit | |
| Molar Refractivity | 85.49380000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 370.075038476 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 |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 370.59 g/mol. Edit any field — others recompute live.
