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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
Names and Synonyms:
Barite
Barite (Ba(SO4))
Mibari 05-96
BZ 6500
Barite
Barytes
Barytine
Baryte
Heavy spar
Barit
Fleur
Albaryt
Barytmehl N
EWO
Baryta
Milbar
Sparwite W 44
Portaryte B 15
KB 6
BMC 200
C 14
C 14 (mineral)
Mibari
LB 800
BA 325
PTN 21101-008/00
Baryflor 8415
10HB
Mibari 05-98
B 20
B 20 (mineral)
Tel-Bar
Milwhite B 1
M-I Wate
Barifine B 44
Mibari 01-96/98
Identifiers:
SMILES:
O=S(=O)(O)O.[Ba]
InChI:
InChI=1S/Ba.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)
Key Properties
Density
4.30 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 | 235.41 g/mol | CAS Common Chemistry |
| 235.40699999999998 g/mol | RDKit | |
| 235.872626744 g/mol | RDKit | |
| 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 |
| LogP | -1.0335999999999999 | RDKit |
| Molar Refractivity | 19.9314 | RDKit |
