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Molecule
Barium
CAS: 7440-39-3 · Ba
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7440-39-3
- Molecular Formula
- Ba
- Molecular Mass
- 137.33 g/mol
Identifiers
CAS Registry Number
7440-39-3
SMILES
[Ba]
InChI Key
DSAJWYNOEDNPEQ-UHFFFAOYSA-N
InChI
InChI=1S/Ba
Names and Synonyms
- Barium Synonym
- Barium Synonym
- Barium element Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.33 g/mol | CAS Common Chemistry |
| 137.9052472 g/mol | RDKit | |
| 137.328 g/mol | RDKit | |
| 139.343 g/mol | chempirical lib | |
| Density | 3.62 g/cm³ | CAS Common Chemistry |
| 3.62 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 1897 °C | CAS Common Chemistry |
| Canonical SMILES | [Ba] | CAS Common Chemistry |
| InChI | InChI=1S/Ba | CAS Common Chemistry |
| InChI Key | InChIKey=DSAJWYNOEDNPEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 727 °C | CAS Common Chemistry |
| Name | Barium | CAS Common Chemistry |
| Heavy Atom Count | 1 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -0.3808 | RDKit |
| Molar Refractivity | 5.754 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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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Quick conversion
MW = 137.33 g/mol; density = 3.620 g/mL. Edit any field — others recompute live.
