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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 Mass:
87.09 g/mol
Names and Synonyms:
Calcium Nitrite
Nitrous acid, calcium salt (2:1)
Nitrous acid, calcium salt
Calcium nitrite
Calcium nitrite (Ca(NO2)2)
Calcium dinitrite
Daraset
DCI (corrosion inhibitor)
DCI
DCI-S
CANI 30
Identifiers:
SMILES:
O=NO.[Ca]
InChI:
InChI=1S/Ca.HNO2/c;2-1-3/h;(H,2,3)
Key Properties
Melting Point
390 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.09 g/mol | CAS Common Chemistry |
| 87.09100000000001 g/mol | RDKit | |
| 86.963319252 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_nitrite | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=NO | CAS Common Chemistry |
| InChI | InChI=1S/Ca.HNO2/c;2-1-3/h;(H,2,3) | CAS Common Chemistry |
| InChI Key | InChIKey=ZXTSZWBPUXLRFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 390 °C | CAS Common Chemistry |
| Name | Calcium nitrite | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | -0.2388 | RDKit |
| Molar Refractivity | 13.3355 | RDKit |
