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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:
199.35 g/mol
Names and Synonyms:
Barium Carbonate
Carbonic acid, barium salt (1:1)
Barium carbonate
C.I. 77099
C.I. Pigment White 10
Barium carbonate (BaCO3)
Barium carbonate (1:1)
Barium monocarbonate
Pigment White 10
BW-P
BW-C3
FO3
LC 1
LC 1 (carbonate)
LSR
BW-KH30
BW-KH 30
Identifiers:
SMILES:
O=C(O)O.[Ba]
InChI:
InChI=1S/CH2O3.Ba/c2-1(3)4;/h(H2,2,3,4);
Key Properties
Melting Point
811 °C
CAS Common Chemistry
Density
4.43 g/cm³
CAS Common Chemistry
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 | 199.35 g/mol | CAS Common Chemistry |
| 199.352 g/mol | RDKit | |
| 199.905641124 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 16.4076 | RDKit |
