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Molecule
Barium Carbonate
CAS: 513-77-9 · CH2BaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 513-77-9
- Molecular Formula
- CH2BaO3
- Molecular Mass
- 199.352 g/mol
Identifiers
CAS Registry Number
513-77-9
SMILES
O=C(O)O.[Ba]
InChI Key
RUFJMLKBWUXJMX-UHFFFAOYSA-N
InChI
InChI=1S/CH2O3.Ba/c2-1(3)4;/h(H2,2,3,4);
Names and Synonyms
- Barium Carbonate Common Name
- Carbonic acid, barium salt (1:1) Synonym
- Barium carbonate Synonym
- C.I. 77099 Synonym
- C.I. Pigment White 10 Synonym
- Barium carbonate (BaCO3) Synonym
- Barium carbonate (1:1) Synonym
- Barium monocarbonate Synonym
- Pigment White 10 Synonym
- BW-P Synonym
- BW-C3 Synonym
- FO3 Synonym
- LC 1 Synonym
- LC 1 (carbonate) Synonym
- LSR Synonym
- BW-KH30 Synonym
- BW-KH 30 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 4.43 g/cm³ | CAS Common Chemistry |
| 4.43 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Barium_carbonate | CAS Common Chemistry |
| Canonical SMILES | [Ba].O=C(O)O | CAS Common Chemistry |
| InChI | InChI=1S/CH2O3.Ba/c2-1(3)4;/h(H2,2,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=RUFJMLKBWUXJMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 811 °C | CAS Common Chemistry |
| Name | Barium carbonate | CAS Common Chemistry |
| Molecular Mass | 199.352 g/mol | RDKit |
| 199.905641124 g/mol | RDKit | |
| 201.367 g/mol | chempirical lib | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.15839999999999999 | RDKit |
| -0.1584 | RDKit | |
| Molar Refractivity | 16.4076 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.35 g/mol | CAS Common Chemistry |
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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MW = 199.35 g/mol; density = 4.430 g/mL. Edit any field — others recompute live.
