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Calcium Nitrite
CAS: 13780-06-8 | HCaNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13780-06-8
Molecular Formula:
HCaNO2
Molecular Weight:
87.09100000000001 g/mol
Names and Synonyms:
Calcium Nitrite
Common Name
CANI 30
Synonym
DCI-S
Synonym
DCI
Synonym
DCI (corrosion inhibitor)
Synonym
Daraset
Synonym
Calcium dinitrite
Synonym
Calcium nitrite (Ca(NO2)2)
Synonym
Calcium nitrite
Synonym
Nitrous acid, calcium salt
Synonym
Nitrous acid, calcium salt (2:1)
Synonym
Identifiers:
SMILES:
O=NO.[Ca]
InChI:
InChI=1S/Ca.HNO2/c;2-1-3/h;(H,2,3)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.09100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.963319252 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 49.66 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.2388 | RDKit |
| molecular_mass | 87.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Calcium_nitrite None | Legacy Database |
| cas-canonical-smile | [Ca].O=NO None | Legacy Database |
| cas-inchi | InChI=1S/Ca.HNO2/c;2-1-3/h;(H,2,3) None | Legacy Database |
| cas-inchi-key | InChIKey=ZXTSZWBPUXLRFJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 390 °C None | Legacy Database |
| cas-name | Calcium nitrite None | Legacy Database |
| wikipedia-name | Calcium nitrite None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 13.3355 | RDKit |