calcium dinitrite

• ChemBase ID: 148561
• Molecular Formular: CaN2O4
• Molecular Mass: 132.089
• Monoisotopic Mass: 131.94839747
• SMILES: N(=O)[O-].N(=O)[O-].[Ca+2]
• Canonical SMILES: [O-]N=O.[O-]N=O.[Ca+2]
• InChI: InChI=1S/Ca.2HNO2/c;2*2-1-3/h;2*(H,2,3)/q+2;;/p-2
• InChIKey: AONJRPXZCVADKF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium dinitrite
• IUPAC Traditional name: calcium dinitrite
• Synonyms: Calcium nitrite solution; 亚硝酸钙 溶液

Database IDs

• CAS Number: 13780-06-8
• MDL Number: MFCD00049399
• PubChem SID: 162242736; 24874185
• PubChem CID: 159695

CALCULATED PROPERTIES

• Acid pKa: 3.3200002
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8028829
• LogD (pH = 7.4): -2.2017875
• Log P: 0.16613764
• Molar Refractivity: 7.6 cm^3
• Polarizability: 2.4691868 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Flash Point: 110 °C; 230 °F
• Refractive Index: n20/D 1.3946

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Concentration: 30 wt. % in H2O
• Linear Formula: Ca(NO2)2

DETAILS

Sigma Aldrich - 521051

Packaging
1 L in glass bottle