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Phenakite
CAS: 13598-00-0 | H4Be2O4Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13598-00-0
Molecular Formula:
H4Be2O4Si
Molecular Weight:
114.13799999999999 g/mol
Names and Synonyms:
Phenakite
Phenakite (Be2SiO4)
Phenacite
Phenakite
Phenakite (Be2(SiO4))
Identifiers:
SMILES:
O[Si](O)(O)O.[Be].[Be]
InChI:
InChI=1S/2Be.H4O4Si/c;;1-5(2,3)4/h;;1-4H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.14 g/mol | Legacy Database |
| cas-canonical-smile | [Be].O[Si](O)(O)O None | Legacy Database |
| cas-inchi | InChI=1S/2Be.H4O4Si/c;;1-5(2,3)4/h;;1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=XABVPCOYHZVVCT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Phenakite None | Legacy Database |
| LogP | -3.3704 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.13799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.012249538 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 80.92 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.1372 | RDKit |
