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Molecule
Formic Acid, Barium Salt
CAS: 541-43-5 · CH2BaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 541-43-5
- Molecular Formula
- CH2BaO2
- Molecular Mass
- 183.353 g/mol
Identifiers
CAS Registry Number
541-43-5
SMILES
O=CO.[Ba]
InChI Key
FRCPHYAXSUSAFZ-UHFFFAOYSA-N
InChI
InChI=1S/CH2O2.Ba/c2-1-3;/h1H,(H,2,3);
Names and Synonyms
- Formic Acid, Barium Salt Systematic Name
- Formic acid, barium salt Synonym
- Barium formate Synonym
- Barium diformate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | [Ba].O=CO | CAS Common Chemistry |
| InChI | InChI=1S/CH2O2.Ba/c2-1-3;/h1H,(H,2,3); | CAS Common Chemistry |
| InChI Key | InChIKey=FRCPHYAXSUSAFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Formic acid, barium salt | CAS Common Chemistry |
| Molecular Mass | 183.353 g/mol | RDKit |
| 183.910726504 g/mol | RDKit | |
| 185.368 g/mol | chempirical lib | |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | -0.6799999999999999 | RDKit |
| -0.68 | RDKit | |
| Molar Refractivity | 14.4468 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.35 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 183.35 g/mol. Edit any field — others recompute live.
