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Molecule
Calcium Selenide
CAS: 1305-84-6 · CaSe
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1305-84-6
- Molecular Formula
- CaSe
- Molecular Mass
- 119.04 g/mol
Identifiers
CAS Registry Number
1305-84-6
SMILES
[Ca].[Se]
InChI Key
AHMCFSORHHSTSB-UHFFFAOYSA-N
InChI
InChI=1S/Ca.Se
Names and Synonyms
- Calcium Selenide Common Name
- Calcium selenide (CaSe) Synonym
- Calcium selenide Synonym
- Calcium monoselenide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.04 g/mol | CAS Common Chemistry |
| 119.87911228 g/mol | RDKit | |
| 119.038 g/mol | RDKit | |
| 123.07 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_selenide | CAS Common Chemistry |
| Canonical SMILES | [Ca]=[Se] | CAS Common Chemistry |
| InChI | InChI=1S/Ca.Se | CAS Common Chemistry |
| InChI Key | InChIKey=AHMCFSORHHSTSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium selenide (CaSe) | CAS Common Chemistry |
| Heavy Atom Count | 2 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -0.7616 | RDKit |
| Molar Refractivity | 11.508 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 119.038 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 119.04 g/mol. Edit any field — others recompute live.
