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Molecule
Phenakite
CAS: 13598-00-0 · H4Be2O4Si
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13598-00-0
- Molecular Formula
- H4Be2O4Si
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
13598-00-0
SMILES
O[Si](O)(O)O.[Be].[Be]
InChI Key
XABVPCOYHZVVCT-UHFFFAOYSA-N
InChI
InChI=1S/2Be.H4O4Si/c;;1-5(2,3)4/h;;1-4H
Names and Synonyms
- Phenakite Common Name
- Phenacite Synonym
- Phenakite (Be2(SiO4)) Synonym
- Phenakite Synonym
- Phenakite (Be2SiO4) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Beryllium_silicate | CAS Common Chemistry |
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.13799999999999 g/mol | RDKit | |
| 114.138 g/mol | RDKit | |
| 118.17 g/mol | chempirical lib | |
| Canonical SMILES | [Be].O[Si](O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/2Be.H4O4Si/c;;1-5(2,3)4/h;;1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=XABVPCOYHZVVCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenakite | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.92 Ų | RDKit |
| LogP | -3.3704 | RDKit |
| Molar Refractivity | 26.1372 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 114.012249538 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 114.14 g/mol. Edit any field — others recompute live.
