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Molecule
Sodium Cacodylate Trihydrate
CAS: 6131-99-3 · C2H13AsNaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6131-99-3
- Molecular Formula
- C2H13AsNaO5
- Molecular Mass
- 215.03 g/mol
Identifiers
CAS Registry Number
6131-99-3
SMILES
C[As](C)(=O)O.O.O.O.[Na]
InChI Key
JDOADXOVSJKFDF-UHFFFAOYSA-N
InChI
InChI=1S/C2H7AsO2.Na.3H2O/c1-3(2,4)5;;;;/h1-2H3,(H,4,5);;3*1H2
Names and Synonyms
- Sodium Cacodylate Trihydrate Common Name
- Arsinic acid, dimethyl-, sodium salt, trihydrate Synonym
- Sodium cacodylate trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.03 g/mol | CAS Common Chemistry |
| 215.03299999999996 g/mol | RDKit | |
| 215.033 g/mol | RDKit | |
| 216.041 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=[As](O)(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C2H7AsO2.Na.3H2O/c1-3(2,4)5;;;;/h1-2H3,(H,4,5);;3*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JDOADXOVSJKFDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium cacodylate trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 131.8 Ų | RDKit |
| LogP | -2.7439000000000004 | RDKit |
| -2.7439 | RDKit | |
| Molar Refractivity | 36.9827 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 214.987664296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 215.03 g/mol. Edit any field — others recompute live.
