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Molecule
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
Identifiers
CAS Registry Number
13780-06-8
SMILES
O=NO.[Ca]
InChI Key
ZXTSZWBPUXLRFJ-UHFFFAOYSA-N
InChI
InChI=1S/Ca.HNO2/c;2-1-3/h;(H,2,3)
Names and Synonyms
- Calcium Nitrite Common Name
- Nitrous acid, calcium salt (2:1) Synonym
- Nitrous acid, calcium salt Synonym
- Calcium nitrite Synonym
- Calcium nitrite (Ca(NO2)2) Synonym
- Calcium dinitrite Synonym
- Daraset Synonym
- DCI (corrosion inhibitor) Synonym
- DCI Synonym
- DCI-S Synonym
- CANI 30 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.09 g/mol | CAS Common Chemistry |
| 87.09100000000001 g/mol | RDKit | |
| 87.091 g/mol | RDKit | |
| 89.107 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 86.963319252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 87.09 g/mol. Edit any field — others recompute live.
