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Molecule
Barite
CAS: 13462-86-7 · H2BaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13462-86-7
- Molecular Formula
- H2BaO4S
- Molecular Mass
- 235.41 g/mol
Identifiers
CAS Registry Number
13462-86-7
SMILES
O=S(=O)(O)O.[Ba]
InChI Key
XUBKPYAWPSXPDZ-UHFFFAOYSA-N
InChI
InChI=1S/Ba.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)
Names and Synonyms
- Barite Synonym
- Barite (Ba(SO4)) Synonym
- Mibari 05-96 Synonym
- BZ 6500 Synonym
- Barite Synonym
- Barytes Synonym
- Barytine Synonym
- Baryte Synonym
- Heavy spar Synonym
- Barit Synonym
- Fleur Synonym
- Albaryt Synonym
- Barytmehl N Synonym
- EWO Synonym
- Baryta Synonym
- Milbar Synonym
- Sparwite W 44 Synonym
- Portaryte B 15 Synonym
- KB 6 Synonym
- BMC 200 Synonym
- C 14 Synonym
- C 14 (mineral) Synonym
- Mibari Synonym
- LB 800 Synonym
- BA 325 Synonym
- PTN 21101-008/00 Synonym
- Baryflor 8415 Synonym
- 10HB Synonym
- Mibari 05-98 Synonym
- B 20 Synonym
- B 20 (mineral) Synonym
- Tel-Bar Synonym
- Milwhite B 1 Synonym
- M-I Wate Synonym
- Barifine B 44 Synonym
- Mibari 01-96/98 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.41 g/mol | CAS Common Chemistry |
| 235.872626744 g/mol | RDKit | |
| 235.407 g/mol | RDKit | |
| 237.415 g/mol | chempirical lib | |
| Density | 4.30 g/cm³ | CAS Common Chemistry |
| 4.300 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Ba].O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/Ba.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=XUBKPYAWPSXPDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Barite | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| 74.6 Ų | RDKit | |
| LogP | -1.0335999999999999 | RDKit |
| -1.0336 | RDKit | |
| Molar Refractivity | 19.9314 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 235.40699999999998 g/mol | RDKit |
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
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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 = 235.41 g/mol; density = 4.300 g/mL. Edit any field — others recompute live.
